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/H25-5c1dfc3c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H25-5c1dfc3c/inputs/seq.fa: 2 curr_seq: _GUGUGUGUAUGCAUGUGUAUG_ curr_seq: _CAUACACAUGCAUACACACAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGUGUGUAUGCAUGUGUAUG chainId: B, chainSeq: CAUACACAUGCAUACACACAC 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/H25-5c1dfc3c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H25-5c1dfc3c/inputs/seq.fa: 2 curr_seq: _GUGUGUGUAUGCAUGUGUAUG_ curr_seq: _CAUACACAUGCAUACACACAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGUGUGUAUGCAUGUGUAUG chainId: B, chainSeq: CAUACACAUGCAUACACACAC 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/H25-5c1dfc3c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H25-5c1dfc3c/inputs/seq.fa: 2 curr_seq: _GUGUGUGUAUGCAUGUGUAUG_ curr_seq: _CAUACACAUGCAUACACACAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGUGUGUAUGCAUGUGUAUG chainId: B, chainSeq: CAUACACAUGCAUACACACAC 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/H25-5c1dfc3c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H25-5c1dfc3c/inputs/seq.fa: 2 curr_seq: _GUGUGUGUAUGCAUGUGUAUG_ curr_seq: _CAUACACAUGCAUACACACAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGUGUGUAUGCAUGUGUAUG chainId: B, chainSeq: CAUACACAUGCAUACACACAC 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/H25-5c1dfc3c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H25-5c1dfc3c/inputs/seq.fa: 2 curr_seq: _GUGUGUGUAUGCAUGUGUAUG_ curr_seq: _CAUACACAUGCAUACACACAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGUGUGUAUGCAUGUGUAUG chainId: B, chainSeq: CAUACACAUGCAUACACACAC 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/H25-5c1dfc3c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H25-5c1dfc3c/inputs/seq.fa: 2 curr_seq: _GUGUGUGUAUGCAUGUGUAUG_ curr_seq: _CAUACACAUGCAUACACACAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGUGUGUAUGCAUGUGUAUG chainId: B, chainSeq: CAUACACAUGCAUACACACAC 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/H25-5c1dfc3c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H25-5c1dfc3c/inputs/seq.fa: 2 curr_seq: _GUGUGUGUAUGCAUGUGUAUG_ curr_seq: _CAUACACAUGCAUACACACAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGUGUGUAUGCAUGUGUAUG chainId: B, chainSeq: CAUACACAUGCAUACACACAC 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/H25-5c1dfc3c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H25-5c1dfc3c/inputs/seq.fa: 2 curr_seq: _GUGUGUGUAUGCAUGUGUAUG_ curr_seq: _CAUACACAUGCAUACACACAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGUGUGUAUGCAUGUGUAUG chainId: B, chainSeq: CAUACACAUGCAUACACACAC 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/H25-5c1dfc3c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H25-5c1dfc3c/inputs/seq.fa: 2 curr_seq: _GUGUGUGUAUGCAUGUGUAUG_ curr_seq: _CAUACACAUGCAUACACACAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGUGUGUAUGCAUGUGUAUG chainId: B, chainSeq: CAUACACAUGCAUACACACAC 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/H25-5c1dfc3c/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H25-5c1dfc3c/inputs/seq.fa: 2 curr_seq: _GUGUGUGUAUGCAUGUGUAUG_ curr_seq: _CAUACACAUGCAUACACACAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGUGUGUAUGCAUGUGUAUG chainId: B, chainSeq: CAUACACAUGCAUACACACAC 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: 653.038236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.038236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.997412 (E_RNA) where: Base-Base interactions energy: -3.729 where: short stacking energy: -3.729 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.002 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 653.038236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.038236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.997412 (E_RNA) where: Base-Base interactions energy: -3.729 where: short stacking energy: -3.729 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.002 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 653.038236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.038236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.997412 (E_RNA) where: Base-Base interactions energy: -3.729 where: short stacking energy: -3.729 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.002 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 653.038236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.038236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.997412 (E_RNA) where: Base-Base interactions energy: -3.729 where: short stacking energy: -3.729 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.002 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 653.038236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.038236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.997412 (E_RNA) where: Base-Base interactions energy: -3.729 where: short stacking energy: -3.729 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.002 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 653.038236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.038236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.997412 (E_RNA) where: Base-Base interactions energy: -3.729 where: short stacking energy: -3.729 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.002 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 653.038236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.038236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.997412 (E_RNA) where: Base-Base interactions energy: -3.729 where: short stacking energy: -3.729 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.002 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 653.038236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.038236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.997412 (E_RNA) where: Base-Base interactions energy: -3.729 where: short stacking energy: -3.729 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.002 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 653.038236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.038236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.997412 (E_RNA) where: Base-Base interactions energy: -3.729 where: short stacking energy: -3.729 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.002 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 653.038236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.038236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.997412 (E_RNA) where: Base-Base interactions energy: -3.729 where: short stacking energy: -3.729 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.002 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -363.010680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.010680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.855496 (E_RNA) where: Base-Base interactions energy: -256.920 where: short stacking energy: -88.038 Base-Backbone interact. energy: -0.690 local terms energy: -119.824711 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -34.554 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -22.927 Dist. restrs. and SS energy: 11.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.580 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -393.697371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.697371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.700047 (E_RNA) where: Base-Base interactions energy: -278.012 where: short stacking energy: -103.954 Base-Backbone interact. energy: -0.698 local terms energy: -127.170563 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -23.926 Dist. restrs. and SS energy: 9.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.180 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -360.699430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.699430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.381309 (E_RNA) where: Base-Base interactions energy: -266.400 where: short stacking energy: -90.047 Base-Backbone interact. energy: -0.654 local terms energy: -104.746830 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -8.453 tors. eta vs tors. theta energy: -28.272 Dist. restrs. and SS energy: 7.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.420 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -390.181290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.181290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.603972 (E_RNA) where: Base-Base interactions energy: -273.787 where: short stacking energy: -83.204 Base-Backbone interact. energy: -0.590 local terms energy: -124.080754 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -20.435 Dist. restrs. and SS energy: 6.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.854 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -302.123008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.123008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.166735 (E_RNA) where: Base-Base interactions energy: -200.926 where: short stacking energy: -78.206 Base-Backbone interact. energy: -0.128 local terms energy: -113.919337 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -27.877 Dist. restrs. and SS energy: 12.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -289.433453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.433453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.855830 (E_RNA) where: Base-Base interactions energy: -192.471 where: short stacking energy: -79.252 Base-Backbone interact. energy: -0.342 local terms energy: -112.043127 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -24.007 Dist. restrs. and SS energy: 15.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -312.301224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.301224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.168076 (E_RNA) where: Base-Base interactions energy: -234.513 where: short stacking energy: -84.338 Base-Backbone interact. energy: 1.770 local terms energy: -91.424940 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -17.372 Dist. restrs. and SS energy: 11.867 (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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -362.699684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.699684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.797329 (E_RNA) where: Base-Base interactions energy: -269.580 where: short stacking energy: -100.568 Base-Backbone interact. energy: -0.355 local terms energy: -99.862747 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -24.104 Dist. restrs. and SS energy: 7.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -300.107673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.107673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.121462 (E_RNA) where: Base-Base interactions energy: -211.018 where: short stacking energy: -74.859 Base-Backbone interact. energy: -0.087 local terms energy: -99.016386 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -24.265 Dist. restrs. and SS energy: 10.014 (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: 2 Temperature: 1.350000 Total energy: -262.331188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.331188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.993834 (E_RNA) where: Base-Base interactions energy: -179.454 where: short stacking energy: -63.363 Base-Backbone interact. energy: 0.939 local terms energy: -94.478421 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -19.720 Dist. restrs. and SS energy: 10.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -409.900432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.900432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.977247 (E_RNA) where: Base-Base interactions energy: -304.882 where: short stacking energy: -110.945 Base-Backbone interact. energy: -0.308 local terms energy: -119.704208 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -28.519 Dist. restrs. and SS energy: 14.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -409.017410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.017410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.027750 (E_RNA) where: Base-Base interactions energy: -311.234 where: short stacking energy: -113.315 Base-Backbone interact. energy: 0.137 local terms energy: -103.931605 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -23.823 Dist. restrs. and SS energy: 6.010 (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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -434.518669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.518669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.780861 (E_RNA) where: Base-Base interactions energy: -324.456 where: short stacking energy: -108.015 Base-Backbone interact. energy: -0.140 local terms energy: -113.417827 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -34.286 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -22.854 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -409.468217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.468217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.013586 (E_RNA) where: Base-Base interactions energy: -298.508 where: short stacking energy: -105.155 Base-Backbone interact. energy: -0.185 local terms energy: -117.320133 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -28.915 Dist. restrs. and SS energy: 6.545 (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: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -369.836118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.836118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.555342 (E_RNA) where: Base-Base interactions energy: -270.564 where: short stacking energy: -103.864 Base-Backbone interact. energy: 0.661 local terms energy: -108.653031 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -28.244 Dist. restrs. and SS energy: 8.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -342.980818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.980818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.383879 (E_RNA) where: Base-Base interactions energy: -264.166 where: short stacking energy: -98.308 Base-Backbone interact. energy: 1.250 local terms energy: -93.859527 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -11.682 flat angles P-C4'-P energy: -8.754 tors. eta vs tors. theta energy: -21.311 Dist. restrs. and SS energy: 13.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -301.800613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.800613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.486165 (E_RNA) where: Base-Base interactions energy: -211.487 where: short stacking energy: -74.710 Base-Backbone interact. energy: 2.523 local terms energy: -107.522370 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -23.347 Dist. restrs. and SS energy: 14.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -382.207331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.207331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.072602 (E_RNA) where: Base-Base interactions energy: -263.891 where: short stacking energy: -98.683 Base-Backbone interact. energy: -0.708 local terms energy: -126.680051 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -31.472 Dist. restrs. and SS energy: 7.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -318.435924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.435924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.300965 (E_RNA) where: Base-Base interactions energy: -234.793 where: short stacking energy: -98.342 Base-Backbone interact. energy: 0.018 local terms energy: -96.525788 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -28.117 Dist. restrs. and SS energy: 12.865 (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: 3 Temperature: 1.350000 Total energy: -376.430094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.430094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.366022 (E_RNA) where: Base-Base interactions energy: -288.066 where: short stacking energy: -94.530 Base-Backbone interact. energy: -0.106 local terms energy: -94.773949 where: bonds (distance) C4'-P energy: -13.322 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -28.770 Dist. restrs. and SS energy: 5.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -450.352824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.352824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.743521 (E_RNA) where: Base-Base interactions energy: -322.762 where: short stacking energy: -108.753 Base-Backbone interact. energy: -0.192 local terms energy: -130.016494 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -25.589 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -433.285283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.285283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.479199 (E_RNA) where: Base-Base interactions energy: -309.250 where: short stacking energy: -107.394 Base-Backbone interact. energy: -0.639 local terms energy: -128.589497 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -33.519 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -30.136 Dist. restrs. and SS energy: 5.194 (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: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -420.408907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.408907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.766012 (E_RNA) where: Base-Base interactions energy: -314.106 where: short stacking energy: -104.469 Base-Backbone interact. energy: -0.087 local terms energy: -111.572603 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -24.950 Dist. restrs. and SS energy: 5.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -477.995881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.995881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.249370 (E_RNA) where: Base-Base interactions energy: -352.649 where: short stacking energy: -142.035 Base-Backbone interact. energy: -0.103 local terms energy: -131.496932 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -35.189 Dist. restrs. and SS energy: 6.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -422.660291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.660291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.479943 (E_RNA) where: Base-Base interactions energy: -310.988 where: short stacking energy: -121.164 Base-Backbone interact. energy: 0.353 local terms energy: -119.074689 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -36.113 Dist. restrs. and SS energy: 5.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -370.915924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.915924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.607996 (E_RNA) where: Base-Base interactions energy: -278.055 where: short stacking energy: -97.706 Base-Backbone interact. energy: -0.802 local terms energy: -109.750495 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -23.944 Dist. restrs. and SS energy: 17.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -385.894287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.894287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.784241 (E_RNA) where: Base-Base interactions energy: -281.383 where: short stacking energy: -114.039 Base-Backbone interact. energy: -0.082 local terms energy: -115.318535 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -28.023 Dist. restrs. and SS energy: 10.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -304.941545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.941545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.457358 (E_RNA) where: Base-Base interactions energy: -215.273 where: short stacking energy: -67.509 Base-Backbone interact. energy: -0.633 local terms energy: -103.116182 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -18.604 Dist. restrs. and SS energy: 13.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -393.231836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.231836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.956099 (E_RNA) where: Base-Base interactions energy: -275.977 where: short stacking energy: -111.604 Base-Backbone interact. energy: -0.252 local terms energy: -127.727236 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -32.477 Dist. restrs. and SS energy: 10.724 (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: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -376.846120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.846120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.399780 (E_RNA) where: Base-Base interactions energy: -282.015 where: short stacking energy: -106.019 Base-Backbone interact. energy: -0.488 local terms energy: -106.896878 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -26.521 Dist. restrs. and SS energy: 12.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -441.845701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.845701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.641825 (E_RNA) where: Base-Base interactions energy: -320.811 where: short stacking energy: -106.055 Base-Backbone interact. energy: -0.589 local terms energy: -124.024849 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -23.371 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -450.463841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.463841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.299160 (E_RNA) where: Base-Base interactions energy: -331.398 where: short stacking energy: -114.411 Base-Backbone interact. energy: -0.268 local terms energy: -125.524070 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -26.920 Dist. restrs. and SS energy: 5.835 (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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -435.598645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.598645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.173004 (E_RNA) where: Base-Base interactions energy: -326.600 where: short stacking energy: -115.584 Base-Backbone interact. energy: -0.424 local terms energy: -114.149361 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -26.458 Dist. restrs. and SS energy: 5.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -476.988739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.988739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.096504 (E_RNA) where: Base-Base interactions energy: -347.332 where: short stacking energy: -134.439 Base-Backbone interact. energy: -0.274 local terms energy: -137.491165 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -40.949 Dist. restrs. and SS energy: 8.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -442.987553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.987553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.559031 (E_RNA) where: Base-Base interactions energy: -323.264 where: short stacking energy: -123.418 Base-Backbone interact. energy: -0.424 local terms energy: -128.871591 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -34.044 Dist. restrs. and SS energy: 9.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -409.803222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.803222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.945267 (E_RNA) where: Base-Base interactions energy: -295.256 where: short stacking energy: -127.842 Base-Backbone interact. energy: -0.476 local terms energy: -126.213265 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -35.794 Dist. restrs. and SS energy: 12.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -352.881651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.881651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.608232 (E_RNA) where: Base-Base interactions energy: -251.123 where: short stacking energy: -70.765 Base-Backbone interact. energy: -0.393 local terms energy: -111.795467 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -24.628 Dist. restrs. and SS energy: 9.727 (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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -403.576807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.576807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.781714 (E_RNA) where: Base-Base interactions energy: -293.820 where: short stacking energy: -115.779 Base-Backbone interact. energy: -0.026 local terms energy: -118.935654 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -33.664 Dist. restrs. and SS energy: 9.205 (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: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -315.158970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.158970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.129237 (E_RNA) where: Base-Base interactions energy: -238.705 where: short stacking energy: -91.561 Base-Backbone interact. energy: 1.101 local terms energy: -100.525200 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -2.007 tors. eta vs tors. theta energy: -17.798 Dist. restrs. and SS energy: 22.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -364.636317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.636317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.947628 (E_RNA) where: Base-Base interactions energy: -249.725 where: short stacking energy: -97.612 Base-Backbone interact. energy: -0.326 local terms energy: -125.896965 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -27.798 Dist. restrs. and SS energy: 11.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -451.034737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.034737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.396772 (E_RNA) where: Base-Base interactions energy: -329.703 where: short stacking energy: -112.070 Base-Backbone interact. energy: -0.486 local terms energy: -125.956647 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -25.635 Dist. restrs. and SS energy: 4.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -472.690441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.690441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.116519 (E_RNA) where: Base-Base interactions energy: -346.404 where: short stacking energy: -125.793 Base-Backbone interact. energy: 2.792 local terms energy: -132.503989 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -33.839 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -492.887897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.887897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.428325 (E_RNA) where: Base-Base interactions energy: -352.225 where: short stacking energy: -136.204 Base-Backbone interact. energy: -0.969 local terms energy: -147.595963 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 7.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -460.951511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.951511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.487501 (E_RNA) where: Base-Base interactions energy: -349.541 where: short stacking energy: -124.806 Base-Backbone interact. energy: -2.094 local terms energy: -114.851659 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -32.245 Dist. restrs. and SS energy: 5.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -445.388788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.388788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.988164 (E_RNA) where: Base-Base interactions energy: -320.427 where: short stacking energy: -118.759 Base-Backbone interact. energy: -0.170 local terms energy: -130.089155 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -29.435 Dist. restrs. and SS energy: 4.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -384.653694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.653694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.969433 (E_RNA) where: Base-Base interactions energy: -282.015 where: short stacking energy: -108.429 Base-Backbone interact. energy: 0.573 local terms energy: -117.527658 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -33.817 Dist. restrs. and SS energy: 14.316 (S_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: -428.703770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.703770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.732497 (E_RNA) where: Base-Base interactions energy: -325.555 where: short stacking energy: -129.653 Base-Backbone interact. energy: -0.025 local terms energy: -112.153281 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -30.366 Dist. restrs. and SS energy: 9.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -325.052585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.052585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.024461 (E_RNA) where: Base-Base interactions energy: -230.038 where: short stacking energy: -75.784 Base-Backbone interact. energy: 0.570 local terms energy: -108.555528 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -20.378 Dist. restrs. and SS energy: 12.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -365.305295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.305295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.815502 (E_RNA) where: Base-Base interactions energy: -262.607 where: short stacking energy: -96.287 Base-Backbone interact. energy: -0.247 local terms energy: -113.960660 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -22.792 Dist. restrs. and SS energy: 11.510 (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: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -330.217471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.217471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.100207 (E_RNA) where: Base-Base interactions energy: -250.812 where: short stacking energy: -90.245 Base-Backbone interact. energy: -2.978 local terms energy: -89.310287 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -12.521 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -25.521 Dist. restrs. and SS energy: 12.883 (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: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -451.654554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.654554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.085834 (E_RNA) where: Base-Base interactions energy: -322.739 where: short stacking energy: -110.057 Base-Backbone interact. energy: -0.154 local terms energy: -132.192775 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -25.448 Dist. restrs. and SS energy: 3.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -497.213343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.213343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.857701 (E_RNA) where: Base-Base interactions energy: -371.086 where: short stacking energy: -138.602 Base-Backbone interact. energy: 0.472 local terms energy: -132.993496 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -36.615 Dist. restrs. and SS energy: 5.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -470.524606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.524606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.602056 (E_RNA) where: Base-Base interactions energy: -355.624 where: short stacking energy: -126.162 Base-Backbone interact. energy: -0.022 local terms energy: -117.956236 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -32.037 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -500.046592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.046592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.068122 (E_RNA) where: Base-Base interactions energy: -362.395 where: short stacking energy: -130.789 Base-Backbone interact. energy: -0.915 local terms energy: -142.104093 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -38.782 Dist. restrs. and SS energy: 5.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -448.824626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.824626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.374591 (E_RNA) where: Base-Base interactions energy: -327.831 where: short stacking energy: -114.137 Base-Backbone interact. energy: -0.387 local terms energy: -128.156735 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -32.661 Dist. restrs. and SS energy: 7.550 (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: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -428.623425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.623425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.909989 (E_RNA) where: Base-Base interactions energy: -323.242 where: short stacking energy: -122.580 Base-Backbone interact. energy: -0.021 local terms energy: -111.647000 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -36.231 Dist. restrs. and SS energy: 6.287 (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: 8 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -395.785933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.785933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.350538 (E_RNA) where: Base-Base interactions energy: -287.836 where: short stacking energy: -116.513 Base-Backbone interact. energy: -1.577 local terms energy: -118.937764 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -31.281 Dist. restrs. and SS energy: 12.565 (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: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -405.070507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.070507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.324559 (E_RNA) where: Base-Base interactions energy: -286.907 where: short stacking energy: -108.323 Base-Backbone interact. energy: -0.046 local terms energy: -129.081690 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -31.269 Dist. restrs. and SS energy: 10.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -341.859325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.859325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.624049 (E_RNA) where: Base-Base interactions energy: -246.712 where: short stacking energy: -94.398 Base-Backbone interact. energy: -0.402 local terms energy: -111.510395 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -21.689 Dist. restrs. and SS energy: 16.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -339.723334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.723334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.145259 (E_RNA) where: Base-Base interactions energy: -264.984 where: short stacking energy: -85.837 Base-Backbone interact. energy: -1.086 local terms energy: -93.075162 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -20.203 Dist. restrs. and SS energy: 19.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -516.763232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.763232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.913828 (E_RNA) where: Base-Base interactions energy: -373.225 where: short stacking energy: -139.751 Base-Backbone interact. energy: -0.434 local terms energy: -146.254962 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -39.356 Dist. restrs. and SS energy: 3.151 (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: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -454.574943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.574943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.010553 (E_RNA) where: Base-Base interactions energy: -333.724 where: short stacking energy: -119.453 Base-Backbone interact. energy: -0.391 local terms energy: -124.895675 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -27.543 Dist. restrs. and SS energy: 4.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -505.377156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.377156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.657293 (E_RNA) where: Base-Base interactions energy: -365.971 where: short stacking energy: -141.378 Base-Backbone interact. energy: -0.687 local terms energy: -147.442474 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 7.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.443 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -467.926815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.926815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.081657 (E_RNA) where: Base-Base interactions energy: -336.994 where: short stacking energy: -128.443 Base-Backbone interact. energy: -0.412 local terms energy: -138.675670 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -43.903 Dist. restrs. and SS energy: 8.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -430.428789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.428789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.074263 (E_RNA) where: Base-Base interactions energy: -312.245 where: short stacking energy: -103.738 Base-Backbone interact. energy: -0.215 local terms energy: -127.614412 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -31.808 Dist. restrs. and SS energy: 9.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -431.704150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.704150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.389746 (E_RNA) where: Base-Base interactions energy: -307.828 where: short stacking energy: -115.511 Base-Backbone interact. energy: -0.957 local terms energy: -133.604972 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -34.478 Dist. restrs. and SS energy: 10.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -429.595830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.595830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.120949 (E_RNA) where: Base-Base interactions energy: -318.676 where: short stacking energy: -123.613 Base-Backbone interact. energy: -1.265 local terms energy: -117.180685 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -35.093 Dist. restrs. and SS energy: 7.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -388.439565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.439565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.406111 (E_RNA) where: Base-Base interactions energy: -269.004 where: short stacking energy: -106.181 Base-Backbone interact. energy: -1.647 local terms energy: -135.754979 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -32.377 Dist. restrs. and SS energy: 17.967 (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: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -356.452444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.452444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.903391 (E_RNA) where: Base-Base interactions energy: -267.005 where: short stacking energy: -102.746 Base-Backbone interact. energy: 0.733 local terms energy: -110.631177 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -26.623 Dist. restrs. and SS energy: 20.451 (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: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -346.415205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.415205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.552942 (E_RNA) where: Base-Base interactions energy: -259.585 where: short stacking energy: -95.650 Base-Backbone interact. energy: 1.433 local terms energy: -97.401282 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -24.869 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: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -530.799927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.799927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.951888 (E_RNA) where: Base-Base interactions energy: -381.749 where: short stacking energy: -136.234 Base-Backbone interact. energy: -0.331 local terms energy: -151.871630 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -39.819 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: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -521.036525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.036525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.998383 (E_RNA) where: Base-Base interactions energy: -389.208 where: short stacking energy: -143.689 Base-Backbone interact. energy: 0.912 local terms energy: -140.884114 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -35.953 Dist. restrs. and SS energy: 6.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -448.078270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.078270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.232993 (E_RNA) where: Base-Base interactions energy: -327.267 where: short stacking energy: -108.633 Base-Backbone interact. energy: -0.356 local terms energy: -124.610517 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -28.004 Dist. restrs. and SS energy: 4.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -463.733038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.733038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.594270 (E_RNA) where: Base-Base interactions energy: -338.447 where: short stacking energy: -125.640 Base-Backbone interact. energy: -0.237 local terms energy: -133.910151 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -40.003 Dist. restrs. and SS energy: 8.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -442.238301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.238301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.849158 (E_RNA) where: Base-Base interactions energy: -317.345 where: short stacking energy: -123.433 Base-Backbone interact. energy: -0.772 local terms energy: -134.732548 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -36.150 Dist. restrs. and SS energy: 10.611 (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: 1 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -446.829153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.829153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.564588 (E_RNA) where: Base-Base interactions energy: -324.191 where: short stacking energy: -119.105 Base-Backbone interact. energy: -0.325 local terms energy: -129.049364 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -33.863 Dist. restrs. and SS energy: 6.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -426.827274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.827274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.932602 (E_RNA) where: Base-Base interactions energy: -323.483 where: short stacking energy: -120.803 Base-Backbone interact. energy: -0.509 local terms energy: -111.940863 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -35.326 Dist. restrs. and SS energy: 9.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -383.287168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.287168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.592910 (E_RNA) where: Base-Base interactions energy: -284.868 where: short stacking energy: -112.783 Base-Backbone interact. energy: -0.044 local terms energy: -113.580557 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -30.989 Dist. restrs. and SS energy: 14.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -313.968081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.968081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.121655 (E_RNA) where: Base-Base interactions energy: -223.599 where: short stacking energy: -85.385 Base-Backbone interact. energy: -1.846 local terms energy: -103.676748 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -28.253 Dist. restrs. and SS energy: 15.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -403.344144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.344144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.307837 (E_RNA) where: Base-Base interactions energy: -293.621 where: short stacking energy: -108.400 Base-Backbone interact. energy: 0.436 local terms energy: -117.122754 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -27.848 Dist. restrs. and SS energy: 6.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -519.663250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.663250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.324216 (E_RNA) where: Base-Base interactions energy: -379.583 where: short stacking energy: -150.138 Base-Backbone interact. energy: -0.401 local terms energy: -145.339594 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -34.188 Dist. restrs. and SS energy: 5.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -519.599980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.599980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.247195 (E_RNA) where: Base-Base interactions energy: -383.094 where: short stacking energy: -137.465 Base-Backbone interact. energy: -0.106 local terms energy: -141.047532 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -36.511 Dist. restrs. and SS energy: 4.647 (S_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: 10 Temperature: 1.000000 Total energy: -492.320645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.320645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.110619 (E_RNA) where: Base-Base interactions energy: -350.210 where: short stacking energy: -138.935 Base-Backbone interact. energy: 0.016 local terms energy: -146.917070 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -32.628 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -41.099 Dist. restrs. and SS energy: 4.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -445.665191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.665191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.011266 (E_RNA) where: Base-Base interactions energy: -335.138 where: short stacking energy: -126.120 Base-Backbone interact. energy: -0.920 local terms energy: -114.952791 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -31.403 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: 5, replica: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -466.241122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.241122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.397894 (E_RNA) where: Base-Base interactions energy: -341.195 where: short stacking energy: -130.391 Base-Backbone interact. energy: -0.714 local terms energy: -129.488936 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -33.532 Dist. restrs. and SS energy: 5.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -445.347764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.347764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.747687 (E_RNA) where: Base-Base interactions energy: -333.828 where: short stacking energy: -132.068 Base-Backbone interact. energy: -0.348 local terms energy: -116.571434 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -6.097 tors. eta vs tors. theta energy: -33.496 Dist. restrs. and SS energy: 5.400 (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: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -469.791057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.791057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.351406 (E_RNA) where: Base-Base interactions energy: -338.268 where: short stacking energy: -124.944 Base-Backbone interact. energy: -0.018 local terms energy: -134.064730 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -37.865 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: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -390.759001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.759001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.063999 (E_RNA) where: Base-Base interactions energy: -284.131 where: short stacking energy: -124.217 Base-Backbone interact. energy: -0.768 local terms energy: -121.488832 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -32.749 Dist. restrs. and SS energy: 15.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -413.957391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.957391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.154507 (E_RNA) where: Base-Base interactions energy: -297.994 where: short stacking energy: -108.538 Base-Backbone interact. energy: -0.260 local terms energy: -127.900558 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -29.826 Dist. restrs. and SS energy: 12.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -322.174606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.174606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.320113 (E_RNA) where: Base-Base interactions energy: -245.828 where: short stacking energy: -87.263 Base-Backbone interact. energy: -1.272 local terms energy: -94.578361 where: bonds (distance) C4'-P energy: -12.691 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -24.076 Dist. restrs. and SS energy: 19.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -528.025804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.025804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.303367 (E_RNA) where: Base-Base interactions energy: -381.932 where: short stacking energy: -144.483 Base-Backbone interact. energy: -0.425 local terms energy: -150.946624 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -35.333 Dist. restrs. and SS energy: 5.278 (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: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -518.402831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.402831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.053370 (E_RNA) where: Base-Base interactions energy: -376.247 where: short stacking energy: -126.108 Base-Backbone interact. energy: -1.365 local terms energy: -146.440778 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -37.072 Dist. restrs. and SS energy: 5.651 (S_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: 11 Temperature: 1.000000 Total energy: -518.977486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.977486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.470170 (E_RNA) where: Base-Base interactions energy: -376.400 where: short stacking energy: -134.116 Base-Backbone interact. energy: -0.226 local terms energy: -145.844032 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -36.379 Dist. restrs. and SS energy: 3.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -466.838672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.838672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.813743 (E_RNA) where: Base-Base interactions energy: -342.070 where: short stacking energy: -114.766 Base-Backbone interact. energy: -0.190 local terms energy: -127.219848 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -31.273 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -467.795388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.795388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.759658 (E_RNA) where: Base-Base interactions energy: -347.119 where: short stacking energy: -129.625 Base-Backbone interact. energy: -1.575 local terms energy: -130.065422 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -32.203 Dist. restrs. and SS energy: 10.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -529.067839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.067839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.795227 (E_RNA) where: Base-Base interactions energy: -391.964 where: short stacking energy: -141.716 Base-Backbone interact. energy: -0.036 local terms energy: -137.795670 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -440.307153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.307153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.987789 (E_RNA) where: Base-Base interactions energy: -321.795 where: short stacking energy: -117.443 Base-Backbone interact. energy: 0.502 local terms energy: -129.695013 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -35.716 Dist. restrs. and SS energy: 10.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -398.181751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.181751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.654332 (E_RNA) where: Base-Base interactions energy: -285.963 where: short stacking energy: -109.247 Base-Backbone interact. energy: -0.120 local terms energy: -116.571271 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -31.274 Dist. restrs. and SS energy: 4.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -383.321628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.321628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.760297 (E_RNA) where: Base-Base interactions energy: -288.085 where: short stacking energy: -103.792 Base-Backbone interact. energy: 4.429 local terms energy: -109.104698 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -28.993 Dist. restrs. and SS energy: 9.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -313.286510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.286510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.562704 (E_RNA) where: Base-Base interactions energy: -222.107 where: short stacking energy: -80.086 Base-Backbone interact. energy: 0.558 local terms energy: -109.266636 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -23.057 Dist. restrs. and SS energy: 17.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -530.703661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.703661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.269795 (E_RNA) where: Base-Base interactions energy: -381.161 where: short stacking energy: -132.667 Base-Backbone interact. energy: -0.369 local terms energy: -153.740580 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: 4.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -514.440973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.440973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.483173 (E_RNA) where: Base-Base interactions energy: -384.572 where: short stacking energy: -141.704 Base-Backbone interact. energy: -1.321 local terms energy: -131.589506 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -31.414 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -506.140149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.140149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.739654 (E_RNA) where: Base-Base interactions energy: -373.714 where: short stacking energy: -147.202 Base-Backbone interact. energy: -0.134 local terms energy: -136.892220 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 4.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -449.906208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.906208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.514436 (E_RNA) where: Base-Base interactions energy: -330.084 where: short stacking energy: -105.719 Base-Backbone interact. energy: -0.336 local terms energy: -128.093962 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -32.725 Dist. restrs. and SS energy: 8.608 (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: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -539.828932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.828932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.062253 (E_RNA) where: Base-Base interactions energy: -406.359 where: short stacking energy: -147.510 Base-Backbone interact. energy: -0.002 local terms energy: -133.702124 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -40.334 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -454.773443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.773443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.197152 (E_RNA) where: Base-Base interactions energy: -342.231 where: short stacking energy: -111.519 Base-Backbone interact. energy: -1.002 local terms energy: -115.964750 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -15.937 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -33.716 Dist. restrs. and SS energy: 4.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -456.140150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.140150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.781639 (E_RNA) where: Base-Base interactions energy: -336.687 where: short stacking energy: -121.667 Base-Backbone interact. energy: -0.736 local terms energy: -128.358112 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -33.217 Dist. restrs. and SS energy: 9.641 (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: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -395.644551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.644551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.022365 (E_RNA) where: Base-Base interactions energy: -289.026 where: short stacking energy: -111.049 Base-Backbone interact. energy: -0.620 local terms energy: -121.376383 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -29.828 Dist. restrs. and SS energy: 15.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -394.893676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.893676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.922527 (E_RNA) where: Base-Base interactions energy: -283.196 where: short stacking energy: -96.048 Base-Backbone interact. energy: -0.174 local terms energy: -114.907605 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -26.366 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -354.556578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.556578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.467271 (E_RNA) where: Base-Base interactions energy: -265.668 where: short stacking energy: -95.672 Base-Backbone interact. energy: 0.561 local terms energy: -100.822690 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -27.544 Dist. restrs. and SS energy: 9.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.462 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -510.284280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.284280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.469576 (E_RNA) where: Base-Base interactions energy: -367.721 where: short stacking energy: -131.782 Base-Backbone interact. energy: -1.059 local terms energy: -144.688971 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -37.493 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: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -509.431417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.431417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.948618 (E_RNA) where: Base-Base interactions energy: -372.655 where: short stacking energy: -142.578 Base-Backbone interact. energy: 0.682 local terms energy: -142.975762 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -39.893 Dist. restrs. and SS energy: 5.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -516.508317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.508317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.780599 (E_RNA) where: Base-Base interactions energy: -375.510 where: short stacking energy: -136.189 Base-Backbone interact. energy: -0.130 local terms energy: -146.141116 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -35.649 Dist. restrs. and SS energy: 5.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -556.070813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.070813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.465002 (E_RNA) where: Base-Base interactions energy: -401.854 where: short stacking energy: -144.859 Base-Backbone interact. energy: -0.243 local terms energy: -154.367825 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -43.697 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -441.754478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.754478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.773867 (E_RNA) where: Base-Base interactions energy: -325.028 where: short stacking energy: -115.932 Base-Backbone interact. energy: -0.603 local terms energy: -123.426727 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -30.859 Dist. restrs. and SS energy: 6.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -451.819330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.819330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.492219 (E_RNA) where: Base-Base interactions energy: -327.719 where: short stacking energy: -121.434 Base-Backbone interact. energy: -1.051 local terms energy: -131.722521 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -31.541 Dist. restrs. and SS energy: 8.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -439.176053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.176053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.500349 (E_RNA) where: Base-Base interactions energy: -326.077 where: short stacking energy: -119.652 Base-Backbone interact. energy: -0.347 local terms energy: -122.076639 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -36.729 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: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -418.780736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.780736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.227930 (E_RNA) where: Base-Base interactions energy: -319.674 where: short stacking energy: -113.190 Base-Backbone interact. energy: 2.165 local terms energy: -105.718591 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -7.016 tors. eta vs tors. theta energy: -35.424 Dist. restrs. and SS energy: 4.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -374.404776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.404776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.811319 (E_RNA) where: Base-Base interactions energy: -268.490 where: short stacking energy: -105.625 Base-Backbone interact. energy: -0.521 local terms energy: -116.799708 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -31.712 Dist. restrs. and SS energy: 11.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -333.323207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.323207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.354631 (E_RNA) where: Base-Base interactions energy: -253.276 where: short stacking energy: -103.708 Base-Backbone interact. energy: -1.032 local terms energy: -102.046191 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -7.361 tors. eta vs tors. theta energy: -21.932 Dist. restrs. and SS energy: 23.031 (S_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: 14 Temperature: 0.900000 Total energy: -521.082291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.082291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.164813 (E_RNA) where: Base-Base interactions energy: -369.151 where: short stacking energy: -137.205 Base-Backbone interact. energy: -0.745 local terms energy: -157.269751 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -41.747 Dist. restrs. and SS energy: 6.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -508.935845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.935845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.515978 (E_RNA) where: Base-Base interactions energy: -370.584 where: short stacking energy: -141.969 Base-Backbone interact. energy: 0.585 local terms energy: -146.517739 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 7.580 (S_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: 14 Temperature: 1.000000 Total energy: -572.179323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.179323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.307029 (E_RNA) where: Base-Base interactions energy: -425.908 where: short stacking energy: -163.215 Base-Backbone interact. energy: -0.109 local terms energy: -146.290185 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -47.589 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: 14 Temperature: 1.050000 Total energy: -507.113724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.113724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.536003 (E_RNA) where: Base-Base interactions energy: -360.934 where: short stacking energy: -132.249 Base-Backbone interact. energy: -0.503 local terms energy: -152.098882 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -38.919 Dist. restrs. and SS energy: 6.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -467.518242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.518242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.113194 (E_RNA) where: Base-Base interactions energy: -329.515 where: short stacking energy: -122.860 Base-Backbone interact. energy: -0.619 local terms energy: -142.979555 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -33.167 Dist. restrs. and SS energy: 5.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -424.733327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.733327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.355069 (E_RNA) where: Base-Base interactions energy: -298.035 where: short stacking energy: -109.354 Base-Backbone interact. energy: -0.542 local terms energy: -135.259388 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -33.217 Dist. restrs. and SS energy: 8.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -456.861240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.861240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.917311 (E_RNA) where: Base-Base interactions energy: -323.824 where: short stacking energy: -111.245 Base-Backbone interact. energy: -0.534 local terms energy: -138.559053 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -35.117 Dist. restrs. and SS energy: 6.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -448.584546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.584546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.184829 (E_RNA) where: Base-Base interactions energy: -335.419 where: short stacking energy: -126.732 Base-Backbone interact. energy: -0.388 local terms energy: -120.759323 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -35.503 Dist. restrs. and SS energy: 7.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -353.604479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.604479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.116020 (E_RNA) where: Base-Base interactions energy: -247.622 where: short stacking energy: -94.589 Base-Backbone interact. energy: -0.489 local terms energy: -119.005262 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -27.111 Dist. restrs. and SS energy: 13.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -388.138386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.138386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.119858 (E_RNA) where: Base-Base interactions energy: -284.813 where: short stacking energy: -108.010 Base-Backbone interact. energy: -1.579 local terms energy: -114.619520 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -27.747 Dist. restrs. and SS energy: 11.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -530.287086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.287086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.300667 (E_RNA) where: Base-Base interactions energy: -384.990 where: short stacking energy: -149.458 Base-Backbone interact. energy: 0.521 local terms energy: -152.831070 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -43.198 Dist. restrs. and SS energy: 7.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -586.881258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.881258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.333390 (E_RNA) where: Base-Base interactions energy: -422.137 where: short stacking energy: -160.632 Base-Backbone interact. energy: -0.027 local terms energy: -165.169123 where: bonds (distance) C4'-P energy: -31.864 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -502.552307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.552307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.026565 (E_RNA) where: Base-Base interactions energy: -366.491 where: short stacking energy: -141.338 Base-Backbone interact. energy: -0.348 local terms energy: -140.187474 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -35.756 Dist. restrs. and SS energy: 4.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -475.778687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.778687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.725503 (E_RNA) where: Base-Base interactions energy: -346.677 where: short stacking energy: -129.805 Base-Backbone interact. energy: -0.797 local terms energy: -134.251859 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -35.106 Dist. restrs. and SS energy: 5.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -504.724714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.724714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.595380 (E_RNA) where: Base-Base interactions energy: -368.302 where: short stacking energy: -130.933 Base-Backbone interact. energy: 0.890 local terms energy: -140.183482 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -34.142 Dist. restrs. and SS energy: 2.871 (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: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -475.703310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.703310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.203570 (E_RNA) where: Base-Base interactions energy: -355.239 where: short stacking energy: -128.202 Base-Backbone interact. energy: 0.215 local terms energy: -122.179514 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -28.636 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -432.644850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.644850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.243001 (E_RNA) where: Base-Base interactions energy: -320.747 where: short stacking energy: -109.784 Base-Backbone interact. energy: 0.490 local terms energy: -121.280519 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -30.611 Dist. restrs. and SS energy: 8.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -423.813897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.813897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.604459 (E_RNA) where: Base-Base interactions energy: -317.792 where: short stacking energy: -115.615 Base-Backbone interact. energy: -0.069 local terms energy: -111.742919 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 5.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -354.670304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.670304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.754482 (E_RNA) where: Base-Base interactions energy: -252.178 where: short stacking energy: -90.380 Base-Backbone interact. energy: -0.925 local terms energy: -115.652395 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -26.358 Dist. restrs. and SS energy: 14.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -406.289308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.289308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.691816 (E_RNA) where: Base-Base interactions energy: -292.907 where: short stacking energy: -108.896 Base-Backbone interact. energy: -1.575 local terms energy: -125.489586 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -34.543 Dist. restrs. and SS energy: 11.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.280 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -604.004344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.004344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.354837 (E_RNA) where: Base-Base interactions energy: -436.794 where: short stacking energy: -170.621 Base-Backbone interact. energy: -0.011 local terms energy: -167.549731 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -52.180 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: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -523.828335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.828335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.778022 (E_RNA) where: Base-Base interactions energy: -381.398 where: short stacking energy: -143.533 Base-Backbone interact. energy: -1.041 local terms energy: -145.339063 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -41.245 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: 3, replica: 10 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -493.518569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.518569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.656947 (E_RNA) where: Base-Base interactions energy: -366.021 where: short stacking energy: -130.767 Base-Backbone interact. energy: -0.320 local terms energy: -135.316084 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -34.810 Dist. restrs. and SS energy: 8.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -493.826109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.826109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.889591 (E_RNA) where: Base-Base interactions energy: -354.473 where: short stacking energy: -143.152 Base-Backbone interact. energy: -0.423 local terms energy: -143.994175 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 5.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -496.808760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.808760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.497301 (E_RNA) where: Base-Base interactions energy: -368.889 where: short stacking energy: -131.822 Base-Backbone interact. energy: -0.086 local terms energy: -128.522164 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -34.313 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: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -473.032484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.032484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.526743 (E_RNA) where: Base-Base interactions energy: -346.370 where: short stacking energy: -118.971 Base-Backbone interact. energy: -1.216 local terms energy: -127.941370 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -34.063 Dist. restrs. and SS energy: 2.494 (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: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -437.228163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.228163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.814485 (E_RNA) where: Base-Base interactions energy: -322.917 where: short stacking energy: -124.862 Base-Backbone interact. energy: -1.113 local terms energy: -123.783730 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -37.888 Dist. restrs. and SS energy: 10.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -401.559691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.559691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.935210 (E_RNA) where: Base-Base interactions energy: -299.959 where: short stacking energy: -94.054 Base-Backbone interact. energy: -1.101 local terms energy: -108.520270 where: bonds (distance) C4'-P energy: -11.640 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -26.773 Dist. restrs. and SS energy: 7.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -418.592178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.592178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.374206 (E_RNA) where: Base-Base interactions energy: -310.465 where: short stacking energy: -113.236 Base-Backbone interact. energy: -0.751 local terms energy: -117.277359 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -32.287 Dist. restrs. and SS energy: 9.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -323.306700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.306700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.752364 (E_RNA) where: Base-Base interactions energy: -232.957 where: short stacking energy: -94.540 Base-Backbone interact. energy: 0.981 local terms energy: -106.776436 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -27.664 Dist. restrs. and SS energy: 15.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -603.324435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.324435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.580288 (E_RNA) where: Base-Base interactions energy: -438.400 where: short stacking energy: -167.944 Base-Backbone interact. energy: -0.006 local terms energy: -165.173950 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -528.919650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.919650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.236025 (E_RNA) where: Base-Base interactions energy: -386.782 where: short stacking energy: -141.406 Base-Backbone interact. energy: -0.731 local terms energy: -143.723000 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -41.817 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -475.429740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.429740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.892583 (E_RNA) where: Base-Base interactions energy: -345.721 where: short stacking energy: -125.107 Base-Backbone interact. energy: -1.227 local terms energy: -135.944879 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -36.197 Dist. restrs. and SS energy: 7.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -501.309651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.309651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.234606 (E_RNA) where: Base-Base interactions energy: -362.823 where: short stacking energy: -129.514 Base-Backbone interact. energy: -0.072 local terms energy: -141.338971 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -33.748 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: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -479.182449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.182449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.862864 (E_RNA) where: Base-Base interactions energy: -346.176 where: short stacking energy: -138.144 Base-Backbone interact. energy: -0.157 local terms energy: -138.530195 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 5.680 (S_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: 17 Temperature: 1.150000 Total energy: -472.754970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.754970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.084117 (E_RNA) where: Base-Base interactions energy: -353.069 where: short stacking energy: -128.695 Base-Backbone interact. energy: -0.279 local terms energy: -119.735879 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -35.722 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -438.879342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.879342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.930353 (E_RNA) where: Base-Base interactions energy: -320.641 where: short stacking energy: -114.182 Base-Backbone interact. energy: -0.694 local terms energy: -131.363610 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -38.286 Dist. restrs. and SS energy: 11.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.768 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -449.862574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.862574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.190610 (E_RNA) where: Base-Base interactions energy: -334.745 where: short stacking energy: -127.193 Base-Backbone interact. energy: 0.604 local terms energy: -125.563965 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -32.907 Dist. restrs. and SS energy: 8.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.514 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -420.278132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.278132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.954493 (E_RNA) where: Base-Base interactions energy: -319.958 where: short stacking energy: -123.058 Base-Backbone interact. energy: 1.530 local terms energy: -112.526776 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -32.192 Dist. restrs. and SS energy: 10.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -327.147148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.147148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.683725 (E_RNA) where: Base-Base interactions energy: -231.596 where: short stacking energy: -86.108 Base-Backbone interact. energy: -0.447 local terms energy: -110.640409 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -23.000 Dist. restrs. and SS energy: 15.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -597.934537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.934537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.034016 (E_RNA) where: Base-Base interactions energy: -436.378 where: short stacking energy: -170.385 Base-Backbone interact. energy: -0.000 local terms energy: -161.655912 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -527.904348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.904348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.321383 (E_RNA) where: Base-Base interactions energy: -377.559 where: short stacking energy: -143.353 Base-Backbone interact. energy: -1.208 local terms energy: -153.554096 where: bonds (distance) C4'-P energy: -34.602 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -44.068 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: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -517.890712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.890712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.593256 (E_RNA) where: Base-Base interactions energy: -369.999 where: short stacking energy: -134.346 Base-Backbone interact. energy: -0.101 local terms energy: -149.493197 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -37.466 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -479.173055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.173055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.461351 (E_RNA) where: Base-Base interactions energy: -346.631 where: short stacking energy: -131.676 Base-Backbone interact. energy: -1.277 local terms energy: -136.552773 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -38.031 Dist. restrs. and SS energy: 5.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -474.605895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.605895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.417337 (E_RNA) where: Base-Base interactions energy: -345.953 where: short stacking energy: -126.065 Base-Backbone interact. energy: -0.049 local terms energy: -132.415368 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -33.348 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: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -472.377600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.377600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.848419 (E_RNA) where: Base-Base interactions energy: -358.825 where: short stacking energy: -127.490 Base-Backbone interact. energy: 2.306 local terms energy: -119.329268 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -34.407 Dist. restrs. and SS energy: 3.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -448.625064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.625064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.260003 (E_RNA) where: Base-Base interactions energy: -336.268 where: short stacking energy: -128.080 Base-Backbone interact. energy: -1.138 local terms energy: -118.147373 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -31.932 Dist. restrs. and SS energy: 6.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -453.879696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.879696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.420856 (E_RNA) where: Base-Base interactions energy: -324.137 where: short stacking energy: -116.573 Base-Backbone interact. energy: -0.706 local terms energy: -137.577779 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -39.025 Dist. restrs. and SS energy: 8.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -466.846824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.846824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.899667 (E_RNA) where: Base-Base interactions energy: -346.936 where: short stacking energy: -129.802 Base-Backbone interact. energy: 1.991 local terms energy: -127.416748 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 5.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -370.588773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.588773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.401144 (E_RNA) where: Base-Base interactions energy: -264.944 where: short stacking energy: -102.497 Base-Backbone interact. energy: -0.208 local terms energy: -113.249360 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -31.103 Dist. restrs. and SS energy: 7.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -601.427257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.427257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.611773 (E_RNA) where: Base-Base interactions energy: -433.004 where: short stacking energy: -167.193 Base-Backbone interact. energy: -0.000 local terms energy: -168.607274 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -51.084 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: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -533.989753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.989753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.307297 (E_RNA) where: Base-Base interactions energy: -390.391 where: short stacking energy: -147.428 Base-Backbone interact. energy: -0.490 local terms energy: -146.426640 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -43.019 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -510.690062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.690062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.186907 (E_RNA) where: Base-Base interactions energy: -367.170 where: short stacking energy: -135.315 Base-Backbone interact. energy: 2.014 local terms energy: -147.031466 where: bonds (distance) C4'-P energy: -33.500 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -38.054 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: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -471.840631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.840631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.334956 (E_RNA) where: Base-Base interactions energy: -340.980 where: short stacking energy: -120.968 Base-Backbone interact. energy: 1.123 local terms energy: -136.478746 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -34.314 Dist. restrs. and SS energy: 4.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -470.287591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.287591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.172404 (E_RNA) where: Base-Base interactions energy: -343.834 where: short stacking energy: -130.431 Base-Backbone interact. energy: -1.368 local terms energy: -131.970756 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -35.881 Dist. restrs. and SS energy: 6.885 (S_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: 19 Temperature: 1.150000 Total energy: -462.768327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.768327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.685348 (E_RNA) where: Base-Base interactions energy: -332.546 where: short stacking energy: -128.243 Base-Backbone interact. energy: -0.621 local terms energy: -136.779345 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -38.052 Dist. restrs. and SS energy: 6.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -466.744555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.744555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.059297 (E_RNA) where: Base-Base interactions energy: -356.819 where: short stacking energy: -118.740 Base-Backbone interact. energy: 0.463 local terms energy: -110.702785 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -33.185 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -468.910950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.910950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.470973 (E_RNA) where: Base-Base interactions energy: -345.041 where: short stacking energy: -123.344 Base-Backbone interact. energy: -0.881 local terms energy: -127.549250 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -39.032 Dist. restrs. and SS energy: 4.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -451.156043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.156043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.582829 (E_RNA) where: Base-Base interactions energy: -337.868 where: short stacking energy: -121.062 Base-Backbone interact. energy: 0.757 local terms energy: -121.471942 where: bonds (distance) C4'-P energy: -12.767 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -38.269 Dist. restrs. and SS energy: 7.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -390.481037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.481037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.824252 (E_RNA) where: Base-Base interactions energy: -275.483 where: short stacking energy: -101.962 Base-Backbone interact. energy: -0.062 local terms energy: -126.278596 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -34.990 Dist. restrs. and SS energy: 11.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -604.532825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.532825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.679011 (E_RNA) where: Base-Base interactions energy: -436.611 where: short stacking energy: -168.414 Base-Backbone interact. energy: -0.001 local terms energy: -168.066762 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -50.021 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: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -532.386930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.386930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.125547 (E_RNA) where: Base-Base interactions energy: -374.963 where: short stacking energy: -143.024 Base-Backbone interact. energy: -0.898 local terms energy: -159.263989 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -42.727 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -520.674334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.674334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.569663 (E_RNA) where: Base-Base interactions energy: -381.177 where: short stacking energy: -138.335 Base-Backbone interact. energy: 1.203 local terms energy: -141.595905 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -40.494 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -478.483512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.483512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.910399 (E_RNA) where: Base-Base interactions energy: -354.301 where: short stacking energy: -124.563 Base-Backbone interact. energy: 0.379 local terms energy: -128.988669 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -31.749 Dist. restrs. and SS energy: 4.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -469.617200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.617200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.767656 (E_RNA) where: Base-Base interactions energy: -348.712 where: short stacking energy: -135.080 Base-Backbone interact. energy: -0.839 local terms energy: -129.596851 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -36.554 Dist. restrs. and SS energy: 9.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -466.221659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.221659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.773357 (E_RNA) where: Base-Base interactions energy: -356.955 where: short stacking energy: -133.827 Base-Backbone interact. energy: -0.950 local terms energy: -114.867675 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -31.182 Dist. restrs. and SS energy: 6.552 (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: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -493.489352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.489352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.027069 (E_RNA) where: Base-Base interactions energy: -352.683 where: short stacking energy: -136.378 Base-Backbone interact. energy: -0.488 local terms energy: -143.856805 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -38.776 Dist. restrs. and SS energy: 3.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -471.657528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.657528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.034743 (E_RNA) where: Base-Base interactions energy: -347.285 where: short stacking energy: -129.504 Base-Backbone interact. energy: 0.636 local terms energy: -127.386188 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -36.464 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -454.629695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.629695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.048684 (E_RNA) where: Base-Base interactions energy: -351.361 where: short stacking energy: -133.174 Base-Backbone interact. energy: 1.701 local terms energy: -112.389412 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -35.995 Dist. restrs. and SS energy: 7.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -420.644525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.644525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.741020 (E_RNA) where: Base-Base interactions energy: -304.479 where: short stacking energy: -108.812 Base-Backbone interact. energy: -0.323 local terms energy: -124.939353 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -35.121 Dist. restrs. and SS energy: 9.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -599.892737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.892737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.160654 (E_RNA) where: Base-Base interactions energy: -437.213 where: short stacking energy: -170.759 Base-Backbone interact. energy: -0.000 local terms energy: -162.947745 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -51.942 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -530.963284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.963284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.528473 (E_RNA) where: Base-Base interactions energy: -385.880 where: short stacking energy: -142.800 Base-Backbone interact. energy: -0.396 local terms energy: -148.335857 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -39.156 Dist. restrs. and SS energy: 3.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -519.594259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.594259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.876361 (E_RNA) where: Base-Base interactions energy: -374.769 where: short stacking energy: -135.503 Base-Backbone interact. energy: -0.370 local terms energy: -145.737370 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -41.223 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -483.440050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.440050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.464141 (E_RNA) where: Base-Base interactions energy: -353.808 where: short stacking energy: -128.548 Base-Backbone interact. energy: 1.035 local terms energy: -134.691515 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -36.920 Dist. restrs. and SS energy: 4.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -473.968212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.968212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.810109 (E_RNA) where: Base-Base interactions energy: -340.170 where: short stacking energy: -127.113 Base-Backbone interact. energy: 0.474 local terms energy: -140.114722 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -30.185 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: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -495.901607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.901607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.784940 (E_RNA) where: Base-Base interactions energy: -363.555 where: short stacking energy: -135.582 Base-Backbone interact. energy: -0.401 local terms energy: -137.828548 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -43.788 Dist. restrs. and SS energy: 5.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -466.648539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.648539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.681012 (E_RNA) where: Base-Base interactions energy: -339.365 where: short stacking energy: -120.773 Base-Backbone interact. energy: -1.167 local terms energy: -132.148636 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -37.230 Dist. restrs. and SS energy: 6.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -462.320390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.320390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.709017 (E_RNA) where: Base-Base interactions energy: -341.705 where: short stacking energy: -128.699 Base-Backbone interact. energy: 0.370 local terms energy: -123.374424 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -33.054 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: 9, replica: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -463.485604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.485604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.726945 (E_RNA) where: Base-Base interactions energy: -337.112 where: short stacking energy: -126.431 Base-Backbone interact. energy: -0.179 local terms energy: -129.435595 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -38.593 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -424.144030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.144030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.980139 (E_RNA) where: Base-Base interactions energy: -305.822 where: short stacking energy: -113.407 Base-Backbone interact. energy: -0.178 local terms energy: -120.980243 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -20.042 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -35.211 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: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -605.158773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.158773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.611960 (E_RNA) where: Base-Base interactions energy: -438.395 where: short stacking energy: -172.099 Base-Backbone interact. energy: -0.001 local terms energy: -167.216505 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -542.964431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.964431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.276895 (E_RNA) where: Base-Base interactions energy: -402.136 where: short stacking energy: -149.439 Base-Backbone interact. energy: -0.456 local terms energy: -141.685601 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -42.384 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -521.246264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.246264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.983350 (E_RNA) where: Base-Base interactions energy: -381.531 where: short stacking energy: -142.051 Base-Backbone interact. energy: -0.257 local terms energy: -141.195532 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -38.254 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: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -482.001888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.001888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.222180 (E_RNA) where: Base-Base interactions energy: -353.624 where: short stacking energy: -129.384 Base-Backbone interact. energy: -0.865 local terms energy: -130.733147 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -36.291 Dist. restrs. and SS energy: 3.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -507.726568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.726568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.455183 (E_RNA) where: Base-Base interactions energy: -384.928 where: short stacking energy: -141.118 Base-Backbone interact. energy: 1.390 local terms energy: -126.916998 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -43.444 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -452.432302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.432302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.965794 (E_RNA) where: Base-Base interactions energy: -335.543 where: short stacking energy: -125.345 Base-Backbone interact. energy: -0.369 local terms energy: -121.054486 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -30.261 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: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -467.114591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.114591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.938265 (E_RNA) where: Base-Base interactions energy: -341.011 where: short stacking energy: -122.120 Base-Backbone interact. energy: 1.381 local terms energy: -135.308095 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -34.011 Dist. restrs. and SS energy: 7.824 (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: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -449.668957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.668957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.633628 (E_RNA) where: Base-Base interactions energy: -325.804 where: short stacking energy: -124.085 Base-Backbone interact. energy: 0.065 local terms energy: -132.895225 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -32.105 Dist. restrs. and SS energy: 8.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -445.912481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.912481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.713311 (E_RNA) where: Base-Base interactions energy: -316.558 where: short stacking energy: -119.674 Base-Backbone interact. energy: -0.232 local terms energy: -132.922991 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -35.143 Dist. restrs. and SS energy: 3.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -452.095952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.095952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.612281 (E_RNA) where: Base-Base interactions energy: -333.201 where: short stacking energy: -119.188 Base-Backbone interact. energy: 0.496 local terms energy: -121.907599 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -34.268 Dist. restrs. and SS energy: 2.516 (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: 23 Temperature: 0.900000 Total energy: -602.013190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.013190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.232960 (E_RNA) where: Base-Base interactions energy: -437.532 where: short stacking energy: -167.595 Base-Backbone interact. energy: -0.000 local terms energy: -164.700736 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -539.218287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.218287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.078414 (E_RNA) where: Base-Base interactions energy: -394.988 where: short stacking energy: -152.578 Base-Backbone interact. energy: 0.115 local terms energy: -145.205253 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -38.654 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -524.706966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.706966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.586689 (E_RNA) where: Base-Base interactions energy: -382.603 where: short stacking energy: -139.868 Base-Backbone interact. energy: 3.803 local terms energy: -146.786643 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -43.400 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -531.576780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.576780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.082970 (E_RNA) where: Base-Base interactions energy: -386.950 where: short stacking energy: -142.139 Base-Backbone interact. energy: -1.466 local terms energy: -148.667181 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -42.092 Dist. restrs. and SS energy: 5.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -499.242661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.242661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.597917 (E_RNA) where: Base-Base interactions energy: -363.196 where: short stacking energy: -130.998 Base-Backbone interact. energy: -0.599 local terms energy: -139.802430 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -36.937 Dist. restrs. and SS energy: 4.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -480.746582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.746582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.962329 (E_RNA) where: Base-Base interactions energy: -351.568 where: short stacking energy: -134.023 Base-Backbone interact. energy: -0.038 local terms energy: -136.356349 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -38.017 Dist. restrs. and SS energy: 7.216 (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: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -471.634919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.634919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.868213 (E_RNA) where: Base-Base interactions energy: -332.698 where: short stacking energy: -119.100 Base-Backbone interact. energy: -1.119 local terms energy: -144.050834 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -36.333 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: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -469.293281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.293281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.622649 (E_RNA) where: Base-Base interactions energy: -350.494 where: short stacking energy: -127.881 Base-Backbone interact. energy: 0.460 local terms energy: -121.588557 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -435.105376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.105376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.075562 (E_RNA) where: Base-Base interactions energy: -322.315 where: short stacking energy: -123.400 Base-Backbone interact. energy: 2.130 local terms energy: -122.890205 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -37.405 Dist. restrs. and SS energy: 7.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -459.214420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.214420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.928580 (E_RNA) where: Base-Base interactions energy: -342.790 where: short stacking energy: -123.285 Base-Backbone interact. energy: -0.536 local terms energy: -118.602976 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -39.946 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: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -602.943736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.943736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.148264 (E_RNA) where: Base-Base interactions energy: -433.276 where: short stacking energy: -166.961 Base-Backbone interact. energy: -0.000 local terms energy: -169.871937 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -533.466939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.466939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.174831 (E_RNA) where: Base-Base interactions energy: -387.531 where: short stacking energy: -142.834 Base-Backbone interact. energy: 1.995 local terms energy: -150.638746 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -39.805 Dist. restrs. and SS energy: 2.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -522.036534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.036534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.916367 (E_RNA) where: Base-Base interactions energy: -383.274 where: short stacking energy: -138.542 Base-Backbone interact. energy: -0.439 local terms energy: -140.202810 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -41.977 Dist. restrs. and SS energy: 1.880 (S_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: 24 Temperature: 1.050000 Total energy: -528.783988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.783988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.405042 (E_RNA) where: Base-Base interactions energy: -381.783 where: short stacking energy: -142.612 Base-Backbone interact. energy: -0.604 local terms energy: -151.017390 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -43.808 Dist. restrs. and SS energy: 4.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -476.026162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.026162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.091065 (E_RNA) where: Base-Base interactions energy: -344.865 where: short stacking energy: -131.949 Base-Backbone interact. energy: -0.924 local terms energy: -138.301656 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -35.972 Dist. restrs. and SS energy: 8.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -489.998890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.998890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.570106 (E_RNA) where: Base-Base interactions energy: -359.937 where: short stacking energy: -132.507 Base-Backbone interact. energy: -0.949 local terms energy: -132.683937 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -473.435366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.435366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.664678 (E_RNA) where: Base-Base interactions energy: -352.082 where: short stacking energy: -134.087 Base-Backbone interact. energy: 2.351 local terms energy: -128.933721 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -35.626 Dist. restrs. and SS energy: 5.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -464.748737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.748737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.368171 (E_RNA) where: Base-Base interactions energy: -333.318 where: short stacking energy: -123.780 Base-Backbone interact. energy: -0.399 local terms energy: -134.650248 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -37.212 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -478.273414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.273414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.170753 (E_RNA) where: Base-Base interactions energy: -357.441 where: short stacking energy: -132.858 Base-Backbone interact. energy: 2.325 local terms energy: -125.054847 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -419.731802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.731802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.756696 (E_RNA) where: Base-Base interactions energy: -312.033 where: short stacking energy: -119.163 Base-Backbone interact. energy: -0.175 local terms energy: -116.548853 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -28.760 Dist. restrs. and SS energy: 9.025 (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: 25 Temperature: 0.900000 Total energy: -596.181268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.181268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.437895 (E_RNA) where: Base-Base interactions energy: -432.290 where: short stacking energy: -162.815 Base-Backbone interact. energy: -0.000 local terms energy: -164.147256 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -47.028 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -534.274180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.274180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.976100 (E_RNA) where: Base-Base interactions energy: -385.732 where: short stacking energy: -140.066 Base-Backbone interact. energy: 0.512 local terms energy: -149.756369 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -44.508 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -512.717192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.717192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.465512 (E_RNA) where: Base-Base interactions energy: -374.496 where: short stacking energy: -139.033 Base-Backbone interact. energy: 2.158 local terms energy: -143.425450 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -40.394 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -512.715138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.715138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.005078 (E_RNA) where: Base-Base interactions energy: -377.627 where: short stacking energy: -133.665 Base-Backbone interact. energy: -0.531 local terms energy: -135.847251 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -38.274 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: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -485.831766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.831766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.385651 (E_RNA) where: Base-Base interactions energy: -365.304 where: short stacking energy: -142.899 Base-Backbone interact. energy: -1.361 local terms energy: -122.721413 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -36.576 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: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -479.739147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.739147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.206387 (E_RNA) where: Base-Base interactions energy: -351.583 where: short stacking energy: -128.906 Base-Backbone interact. energy: -2.186 local terms energy: -135.385882 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -32.345 Dist. restrs. and SS energy: 8.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -450.113737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.113737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.978483 (E_RNA) where: Base-Base interactions energy: -330.909 where: short stacking energy: -118.846 Base-Backbone interact. energy: 0.081 local terms energy: -121.151422 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -31.353 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: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -475.490141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.490141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.760997 (E_RNA) where: Base-Base interactions energy: -347.620 where: short stacking energy: -129.512 Base-Backbone interact. energy: 1.215 local terms energy: -130.355850 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -37.578 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -444.882064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.882064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.269319 (E_RNA) where: Base-Base interactions energy: -326.222 where: short stacking energy: -118.296 Base-Backbone interact. energy: -0.579 local terms energy: -123.468928 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -37.232 Dist. restrs. and SS energy: 5.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -416.467253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.467253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.540865 (E_RNA) where: Base-Base interactions energy: -311.447 where: short stacking energy: -113.354 Base-Backbone interact. energy: -0.288 local terms energy: -112.806236 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -35.296 Dist. restrs. and SS energy: 8.074 (S_DIST_RNA) chem. 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: -595.445199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.445199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.585797 (E_RNA) where: Base-Base interactions energy: -432.871 where: short stacking energy: -163.592 Base-Backbone interact. energy: -0.005 local terms energy: -162.709025 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -556.693899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.693899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.458769 (E_RNA) where: Base-Base interactions energy: -399.094 where: short stacking energy: -151.075 Base-Backbone interact. energy: -0.654 local terms energy: -157.710827 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -46.199 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: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -526.740918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.740918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.368950 (E_RNA) where: Base-Base interactions energy: -395.767 where: short stacking energy: -149.160 Base-Backbone interact. energy: 1.902 local terms energy: -140.880733 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -41.951 Dist. restrs. and SS energy: 6.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -518.728497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.728497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.087850 (E_RNA) where: Base-Base interactions energy: -381.074 where: short stacking energy: -135.758 Base-Backbone interact. energy: 1.188 local terms energy: -139.979574 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -40.630 Dist. restrs. and SS energy: 0.359 (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: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -494.466336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.466336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.892237 (E_RNA) where: Base-Base interactions energy: -353.570 where: short stacking energy: -135.241 Base-Backbone interact. energy: 0.025 local terms energy: -150.347352 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -38.860 Dist. restrs. and SS energy: 9.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -465.816767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.816767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.494661 (E_RNA) where: Base-Base interactions energy: -346.102 where: short stacking energy: -124.210 Base-Backbone interact. energy: -0.502 local terms energy: -122.890388 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -38.616 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -455.423011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.423011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.940851 (E_RNA) where: Base-Base interactions energy: -339.111 where: short stacking energy: -126.197 Base-Backbone interact. energy: 0.003 local terms energy: -120.832186 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -32.766 Dist. restrs. and SS energy: 4.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -492.706832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.706832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.327228 (E_RNA) where: Base-Base interactions energy: -372.196 where: short stacking energy: -123.963 Base-Backbone interact. energy: 6.354 local terms energy: -127.485479 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -38.521 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -434.408857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.408857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.612453 (E_RNA) where: Base-Base interactions energy: -318.027 where: short stacking energy: -126.621 Base-Backbone interact. energy: -0.523 local terms energy: -125.063230 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -34.055 Dist. restrs. and SS energy: 9.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -414.048833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.048833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.065435 (E_RNA) where: Base-Base interactions energy: -291.215 where: short stacking energy: -113.537 Base-Backbone interact. energy: -0.043 local terms energy: -131.807349 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 9.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -603.049334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.049334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.113350 (E_RNA) where: Base-Base interactions energy: -440.688 where: short stacking energy: -169.137 Base-Backbone interact. energy: -0.412 local terms energy: -162.013205 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -49.151 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: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -567.303133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.303133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.780507 (E_RNA) where: Base-Base interactions energy: -419.399 where: short stacking energy: -153.791 Base-Backbone interact. energy: -0.386 local terms energy: -147.995394 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -45.038 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -532.524067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.524067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.076931 (E_RNA) where: Base-Base interactions energy: -394.374 where: short stacking energy: -149.266 Base-Backbone interact. energy: -0.041 local terms energy: -139.661922 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -44.636 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -511.538975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.538975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.127280 (E_RNA) where: Base-Base interactions energy: -387.964 where: short stacking energy: -145.136 Base-Backbone interact. energy: -0.111 local terms energy: -125.370992 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -36.926 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -504.426200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.426200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.512447 (E_RNA) where: Base-Base interactions energy: -364.450 where: short stacking energy: -139.067 Base-Backbone interact. energy: -1.087 local terms energy: -143.975763 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -38.279 Dist. restrs. and SS energy: 5.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -470.802459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.802459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.727708 (E_RNA) where: Base-Base interactions energy: -346.272 where: short stacking energy: -129.287 Base-Backbone interact. energy: -0.607 local terms energy: -130.849045 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -37.768 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: 27 Temperature: 1.200000 Total energy: -465.034196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.034196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.181470 (E_RNA) where: Base-Base interactions energy: -343.188 where: short stacking energy: -121.351 Base-Backbone interact. energy: 0.390 local terms energy: -129.383351 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -32.844 Dist. restrs. and SS energy: 7.147 (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: 27 Temperature: 1.250000 Total energy: -435.702910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.702910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.414785 (E_RNA) where: Base-Base interactions energy: -329.756 where: short stacking energy: -116.277 Base-Backbone interact. energy: -0.797 local terms energy: -113.861701 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -31.744 Dist. restrs. and SS energy: 8.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -486.465422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.465422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.260527 (E_RNA) where: Base-Base interactions energy: -358.593 where: short stacking energy: -124.127 Base-Backbone interact. energy: 2.809 local terms energy: -137.476640 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -35.599 Dist. restrs. and SS energy: 6.795 (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: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -394.588358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.588358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.366943 (E_RNA) where: Base-Base interactions energy: -287.229 where: short stacking energy: -104.902 Base-Backbone interact. energy: -0.115 local terms energy: -116.022774 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -8.318 tors. eta vs tors. theta energy: -36.665 Dist. restrs. and SS energy: 8.779 (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: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -568.002747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.002747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.081796 (E_RNA) where: Base-Base interactions energy: -416.321 where: short stacking energy: -153.737 Base-Backbone interact. energy: -0.297 local terms energy: -151.464598 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -44.803 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: 9 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -589.643272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.643272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.824548 (E_RNA) where: Base-Base interactions energy: -426.771 where: short stacking energy: -163.774 Base-Backbone interact. energy: -0.003 local terms energy: -163.050542 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -51.803 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: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -523.867479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.867479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.263858 (E_RNA) where: Base-Base interactions energy: -391.303 where: short stacking energy: -137.466 Base-Backbone interact. energy: 2.297 local terms energy: -136.258494 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -508.792622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.792622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.049579 (E_RNA) where: Base-Base interactions energy: -375.175 where: short stacking energy: -136.248 Base-Backbone interact. energy: 1.124 local terms energy: -137.714441 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.717 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -493.153814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.153814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.481848 (E_RNA) where: Base-Base interactions energy: -370.740 where: short stacking energy: -142.942 Base-Backbone interact. energy: -0.873 local terms energy: -129.868626 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: 8.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -474.567016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.567016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.816309 (E_RNA) where: Base-Base interactions energy: -344.170 where: short stacking energy: -130.049 Base-Backbone interact. energy: -0.953 local terms energy: -132.693768 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -36.004 Dist. restrs. and SS energy: 3.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -440.078646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.078646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.961982 (E_RNA) where: Base-Base interactions energy: -326.684 where: short stacking energy: -120.913 Base-Backbone interact. energy: -0.091 local terms energy: -119.187042 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -32.373 Dist. restrs. and SS energy: 5.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -440.978243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.978243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.396651 (E_RNA) where: Base-Base interactions energy: -316.275 where: short stacking energy: -110.214 Base-Backbone interact. energy: -0.966 local terms energy: -132.156026 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -33.673 Dist. restrs. and SS energy: 8.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -410.896464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.896464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.717899 (E_RNA) where: Base-Base interactions energy: -302.222 where: short stacking energy: -113.877 Base-Backbone interact. energy: -0.158 local terms energy: -116.337546 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -34.280 Dist. restrs. and SS energy: 7.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -468.250151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.250151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.291894 (E_RNA) where: Base-Base interactions energy: -347.695 where: short stacking energy: -128.111 Base-Backbone interact. energy: 1.500 local terms energy: -125.097364 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -12.497 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -40.120 Dist. restrs. and SS energy: 3.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -567.966884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.966884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.200948 (E_RNA) where: Base-Base interactions energy: -420.519 where: short stacking energy: -154.546 Base-Backbone interact. energy: 0.033 local terms energy: -147.714831 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -43.228 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: 9 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -584.320052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.320052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.504332 (E_RNA) where: Base-Base interactions energy: -419.466 where: short stacking energy: -160.765 Base-Backbone interact. energy: -0.001 local terms energy: -165.037479 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -532.019637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.019637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.162602 (E_RNA) where: Base-Base interactions energy: -396.224 where: short stacking energy: -144.950 Base-Backbone interact. energy: 1.673 local terms energy: -137.611885 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -43.678 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -506.993555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.993555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.961945 (E_RNA) where: Base-Base interactions energy: -379.135 where: short stacking energy: -138.373 Base-Backbone interact. energy: -1.593 local terms energy: -131.234766 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -41.199 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: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -503.244452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.244452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.365655 (E_RNA) where: Base-Base interactions energy: -361.746 where: short stacking energy: -129.611 Base-Backbone interact. energy: -0.141 local terms energy: -142.478453 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -39.037 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -487.367719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.367719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.114099 (E_RNA) where: Base-Base interactions energy: -357.174 where: short stacking energy: -134.211 Base-Backbone interact. energy: -1.034 local terms energy: -133.905534 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -35.590 Dist. restrs. and SS energy: 4.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -476.539121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.539121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.382583 (E_RNA) where: Base-Base interactions energy: -355.373 where: short stacking energy: -135.730 Base-Backbone interact. energy: -0.308 local terms energy: -124.701201 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -39.426 Dist. restrs. and SS energy: 3.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -438.747990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.747990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.564772 (E_RNA) where: Base-Base interactions energy: -323.182 where: short stacking energy: -122.276 Base-Backbone interact. energy: -1.107 local terms energy: -126.275786 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -31.582 Dist. restrs. and SS energy: 11.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -390.661770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.661770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.590118 (E_RNA) where: Base-Base interactions energy: -287.320 where: short stacking energy: -105.228 Base-Backbone interact. energy: -0.330 local terms energy: -109.940103 where: bonds (distance) C4'-P energy: -12.747 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -30.338 Dist. restrs. and SS energy: 6.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -487.478172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.478172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.283515 (E_RNA) where: Base-Base interactions energy: -367.056 where: short stacking energy: -136.001 Base-Backbone interact. energy: 0.250 local terms energy: -121.477841 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -40.259 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: 1, replica: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -593.065995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.065995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.184802 (E_RNA) where: Base-Base interactions energy: -433.342 where: short stacking energy: -158.930 Base-Backbone interact. energy: -0.001 local terms energy: -159.841779 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -50.223 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: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -572.559401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.559401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.841140 (E_RNA) where: Base-Base interactions energy: -420.223 where: short stacking energy: -155.902 Base-Backbone interact. energy: -0.318 local terms energy: -152.300727 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -553.564632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.564632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.951625 (E_RNA) where: Base-Base interactions energy: -404.834 where: short stacking energy: -152.387 Base-Backbone interact. energy: -2.560 local terms energy: -146.557258 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -43.872 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -504.993854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.993854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.439580 (E_RNA) where: Base-Base interactions energy: -374.121 where: short stacking energy: -131.024 Base-Backbone interact. energy: -1.202 local terms energy: -131.117311 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -39.469 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: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -500.209940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.209940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.738651 (E_RNA) where: Base-Base interactions energy: -363.478 where: short stacking energy: -131.204 Base-Backbone interact. energy: 3.987 local terms energy: -143.249447 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -41.415 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -465.317064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.317064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.573973 (E_RNA) where: Base-Base interactions energy: -338.931 where: short stacking energy: -121.397 Base-Backbone interact. energy: -1.277 local terms energy: -132.365501 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -36.815 Dist. restrs. and SS energy: 7.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -437.518303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.518303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.362028 (E_RNA) where: Base-Base interactions energy: -316.281 where: short stacking energy: -120.677 Base-Backbone interact. energy: -1.583 local terms energy: -129.497643 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -31.827 Dist. restrs. and SS energy: 9.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -476.487952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.487952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.308153 (E_RNA) where: Base-Base interactions energy: -338.507 where: short stacking energy: -125.608 Base-Backbone interact. energy: -0.624 local terms energy: -141.177107 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -41.550 Dist. restrs. and SS energy: 3.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -486.153244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.153244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.611554 (E_RNA) where: Base-Base interactions energy: -361.573 where: short stacking energy: -132.932 Base-Backbone interact. energy: 1.177 local terms energy: -127.216497 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -37.741 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -382.337914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.337914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.167272 (E_RNA) where: Base-Base interactions energy: -296.433 where: short stacking energy: -101.438 Base-Backbone interact. energy: -0.214 local terms energy: -95.520710 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -25.983 Dist. restrs. and SS energy: 9.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -594.470541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.470541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.665385 (E_RNA) where: Base-Base interactions energy: -425.231 where: short stacking energy: -162.512 Base-Backbone interact. energy: -0.001 local terms energy: -169.433228 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -568.097194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.097194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.402608 (E_RNA) where: Base-Base interactions energy: -406.170 where: short stacking energy: -153.083 Base-Backbone interact. energy: -0.738 local terms energy: -161.494430 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -45.046 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -557.658465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.658465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.013531 (E_RNA) where: Base-Base interactions energy: -405.730 where: short stacking energy: -148.168 Base-Backbone interact. energy: -0.259 local terms energy: -152.024138 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -45.712 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: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -505.658033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.658033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.619328 (E_RNA) where: Base-Base interactions energy: -373.413 where: short stacking energy: -132.208 Base-Backbone interact. energy: 1.846 local terms energy: -141.052151 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -38.577 Dist. restrs. and SS energy: 6.961 (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: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -510.373253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.373253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.333898 (E_RNA) where: Base-Base interactions energy: -369.821 where: short stacking energy: -136.034 Base-Backbone interact. energy: -0.412 local terms energy: -143.100758 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -36.745 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: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -481.160085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.160085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.738385 (E_RNA) where: Base-Base interactions energy: -359.518 where: short stacking energy: -129.165 Base-Backbone interact. energy: -1.180 local terms energy: -124.040717 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 3.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -442.549982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.549982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.256904 (E_RNA) where: Base-Base interactions energy: -330.899 where: short stacking energy: -123.653 Base-Backbone interact. energy: -0.792 local terms energy: -119.566126 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: 8.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -494.127244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.127244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.979667 (E_RNA) where: Base-Base interactions energy: -362.293 where: short stacking energy: -128.944 Base-Backbone interact. energy: -0.863 local terms energy: -131.823499 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -33.329 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: 31 Temperature: 1.300000 Total energy: -468.098668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.098668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.444493 (E_RNA) where: Base-Base interactions energy: -340.719 where: short stacking energy: -128.145 Base-Backbone interact. energy: -0.876 local terms energy: -133.848711 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 7.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -442.080308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.080308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.280664 (E_RNA) where: Base-Base interactions energy: -326.910 where: short stacking energy: -115.849 Base-Backbone interact. energy: -0.329 local terms energy: -116.041368 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -38.653 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: 32 Temperature: 0.900000 Total energy: -593.878825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.878825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.958107 (E_RNA) where: Base-Base interactions energy: -430.940 where: short stacking energy: -164.480 Base-Backbone interact. energy: -0.001 local terms energy: -163.017055 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -51.346 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: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -568.276940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.276940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.347856 (E_RNA) where: Base-Base interactions energy: -419.821 where: short stacking energy: -156.624 Base-Backbone interact. energy: 0.388 local terms energy: -148.915454 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -44.318 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -519.155004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.155004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.318484 (E_RNA) where: Base-Base interactions energy: -372.141 where: short stacking energy: -140.822 Base-Backbone interact. energy: -0.722 local terms energy: -148.455573 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -41.788 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: 4, replica: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -554.539630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.539630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.759953 (E_RNA) where: Base-Base interactions energy: -403.962 where: short stacking energy: -142.165 Base-Backbone interact. energy: -0.270 local terms energy: -150.527322 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -44.781 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -510.947983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.947983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.338190 (E_RNA) where: Base-Base interactions energy: -375.799 where: short stacking energy: -135.413 Base-Backbone interact. energy: 0.320 local terms energy: -139.185191 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -38.857 Dist. restrs. and SS energy: 3.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -488.945193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.945193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.580546 (E_RNA) where: Base-Base interactions energy: -369.593 where: short stacking energy: -138.472 Base-Backbone interact. energy: -1.228 local terms energy: -120.760299 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -38.358 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -493.929563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.929563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.874583 (E_RNA) where: Base-Base interactions energy: -358.195 where: short stacking energy: -129.504 Base-Backbone interact. energy: -0.496 local terms energy: -137.183908 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -39.324 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: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -420.761479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.761479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.076549 (E_RNA) where: Base-Base interactions energy: -297.572 where: short stacking energy: -119.674 Base-Backbone interact. energy: -0.413 local terms energy: -135.091225 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -36.930 Dist. restrs. and SS energy: 12.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -531.626064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.626064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.543601 (E_RNA) where: Base-Base interactions energy: -384.608 where: short stacking energy: -147.989 Base-Backbone interact. energy: -0.188 local terms energy: -147.747617 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -50.418 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: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -410.655440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.655440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.417642 (E_RNA) where: Base-Base interactions energy: -305.439 where: short stacking energy: -116.913 Base-Backbone interact. energy: 3.399 local terms energy: -122.377820 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -33.503 Dist. restrs. and SS energy: 13.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -589.502859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.502859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.669289 (E_RNA) where: Base-Base interactions energy: -423.095 where: short stacking energy: -159.707 Base-Backbone interact. energy: -0.122 local terms energy: -166.452389 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -26.219 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -565.011440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.011440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.338040 (E_RNA) where: Base-Base interactions energy: -411.652 where: short stacking energy: -152.749 Base-Backbone interact. energy: -0.638 local terms energy: -153.048151 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -46.642 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: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -512.547518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.547518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.847561 (E_RNA) where: Base-Base interactions energy: -373.153 where: short stacking energy: -138.956 Base-Backbone interact. energy: -1.777 local terms energy: -145.970920 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -41.092 Dist. restrs. and SS energy: 5.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.054 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -523.423296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.423296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.211214 (E_RNA) where: Base-Base interactions energy: -386.332 where: short stacking energy: -148.122 Base-Backbone interact. energy: -0.299 local terms energy: -139.585808 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -36.166 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -548.394545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.394545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.740054 (E_RNA) where: Base-Base interactions energy: -406.230 where: short stacking energy: -152.590 Base-Backbone interact. energy: -0.048 local terms energy: -142.462086 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -482.120679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.120679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.537171 (E_RNA) where: Base-Base interactions energy: -349.675 where: short stacking energy: -125.043 Base-Backbone interact. energy: 3.966 local terms energy: -138.828996 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -38.997 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: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -461.805138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.805138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.237039 (E_RNA) where: Base-Base interactions energy: -334.694 where: short stacking energy: -121.789 Base-Backbone interact. energy: -1.191 local terms energy: -132.351931 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -34.598 Dist. restrs. and SS energy: 6.432 (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: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -547.391429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.391429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.915793 (E_RNA) where: Base-Base interactions energy: -406.851 where: short stacking energy: -156.439 Base-Backbone interact. energy: -0.009 local terms energy: -141.056526 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -417.615220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.615220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.013250 (E_RNA) where: Base-Base interactions energy: -303.427 where: short stacking energy: -115.327 Base-Backbone interact. energy: -0.653 local terms energy: -124.933414 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -33.992 Dist. restrs. and SS energy: 11.398 (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: 33 Temperature: 1.350000 Total energy: -480.203639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.203639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.642144 (E_RNA) where: Base-Base interactions energy: -361.483 where: short stacking energy: -135.170 Base-Backbone interact. energy: 0.700 local terms energy: -121.859499 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -36.720 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -601.124336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.124336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.406500 (E_RNA) where: Base-Base interactions energy: -433.684 where: short stacking energy: -163.855 Base-Backbone interact. energy: -0.000 local terms energy: -167.722511 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -52.178 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -569.838734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.838734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.422387 (E_RNA) where: Base-Base interactions energy: -410.047 where: short stacking energy: -152.752 Base-Backbone interact. energy: 1.941 local terms energy: -162.316769 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -536.999890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.999890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.425556 (E_RNA) where: Base-Base interactions energy: -392.656 where: short stacking energy: -150.398 Base-Backbone interact. energy: 0.053 local terms energy: -145.822588 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -39.330 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: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -508.293397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.293397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.965310 (E_RNA) where: Base-Base interactions energy: -362.172 where: short stacking energy: -137.707 Base-Backbone interact. energy: -1.991 local terms energy: -149.570182 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: 4.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -552.179880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.179880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.243582 (E_RNA) where: Base-Base interactions energy: -398.652 where: short stacking energy: -140.492 Base-Backbone interact. energy: -0.313 local terms energy: -153.278410 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -45.327 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: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -499.842733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.842733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.627982 (E_RNA) where: Base-Base interactions energy: -372.200 where: short stacking energy: -137.184 Base-Backbone interact. energy: -1.239 local terms energy: -127.189525 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -35.623 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -550.968268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.968268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.301541 (E_RNA) where: Base-Base interactions energy: -410.617 where: short stacking energy: -149.777 Base-Backbone interact. energy: -0.048 local terms energy: -140.636412 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -49.637 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: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -464.720871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.720871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.094431 (E_RNA) where: Base-Base interactions energy: -354.401 where: short stacking energy: -127.827 Base-Backbone interact. energy: -0.906 local terms energy: -116.787633 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -36.244 Dist. restrs. and SS energy: 7.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -460.116378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.116378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.246802 (E_RNA) where: Base-Base interactions energy: -346.926 where: short stacking energy: -120.168 Base-Backbone interact. energy: 0.471 local terms energy: -119.791485 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -36.275 Dist. restrs. and SS energy: 6.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -388.417089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.417089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.094246 (E_RNA) where: Base-Base interactions energy: -287.885 where: short stacking energy: -105.838 Base-Backbone interact. energy: -1.796 local terms energy: -113.413362 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -25.826 Dist. restrs. and SS energy: 14.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -598.268893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.268893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.465229 (E_RNA) where: Base-Base interactions energy: -432.600 where: short stacking energy: -165.463 Base-Backbone interact. energy: -0.008 local terms energy: -165.857303 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -50.242 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: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -568.540534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.540534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.723504 (E_RNA) where: Base-Base interactions energy: -421.093 where: short stacking energy: -158.283 Base-Backbone interact. energy: -0.909 local terms energy: -146.721119 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -46.482 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -525.549899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.549899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.704392 (E_RNA) where: Base-Base interactions energy: -390.820 where: short stacking energy: -143.728 Base-Backbone interact. energy: -0.722 local terms energy: -137.636585 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -36.807 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -560.830738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.830738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.187733 (E_RNA) where: Base-Base interactions energy: -411.498 where: short stacking energy: -151.755 Base-Backbone interact. energy: -0.225 local terms energy: -149.465339 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -43.882 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -511.987631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.987631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.287513 (E_RNA) where: Base-Base interactions energy: -375.039 where: short stacking energy: -141.886 Base-Backbone interact. energy: -1.501 local terms energy: -138.747527 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -38.038 Dist. restrs. and SS energy: 3.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -564.707656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.707656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.769650 (E_RNA) where: Base-Base interactions energy: -407.945 where: short stacking energy: -154.399 Base-Backbone interact. energy: -0.003 local terms energy: -156.821829 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -513.068082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.068082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.456789 (E_RNA) where: Base-Base interactions energy: -376.984 where: short stacking energy: -136.222 Base-Backbone interact. energy: -1.510 local terms energy: -134.962444 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -39.340 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -484.135016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.135016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.499659 (E_RNA) where: Base-Base interactions energy: -364.018 where: short stacking energy: -128.825 Base-Backbone interact. energy: 2.428 local terms energy: -122.909529 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -37.988 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: 9, replica: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -446.244972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.244972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.274159 (E_RNA) where: Base-Base interactions energy: -327.459 where: short stacking energy: -117.114 Base-Backbone interact. energy: -1.202 local terms energy: -126.613157 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -37.755 Dist. restrs. and SS energy: 9.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -418.995759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.995759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.959892 (E_RNA) where: Base-Base interactions energy: -301.499 where: short stacking energy: -114.631 Base-Backbone interact. energy: -0.325 local terms energy: -127.135297 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -30.296 Dist. restrs. and SS energy: 9.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -592.286932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.286932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.579635 (E_RNA) where: Base-Base interactions energy: -426.918 where: short stacking energy: -161.849 Base-Backbone interact. energy: -0.001 local terms energy: -165.660411 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -49.005 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: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -563.468652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.468652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.636715 (E_RNA) where: Base-Base interactions energy: -411.367 where: short stacking energy: -149.621 Base-Backbone interact. energy: -0.207 local terms energy: -152.062568 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -44.499 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -566.852766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.852766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.070503 (E_RNA) where: Base-Base interactions energy: -416.452 where: short stacking energy: -150.674 Base-Backbone interact. energy: -0.116 local terms energy: -150.502702 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -44.908 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -517.277317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.277317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.872207 (E_RNA) where: Base-Base interactions energy: -377.662 where: short stacking energy: -140.778 Base-Backbone interact. energy: -1.062 local terms energy: -144.274828 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -40.385 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.127 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -572.680544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.680544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.738605 (E_RNA) where: Base-Base interactions energy: -415.155 where: short stacking energy: -161.684 Base-Backbone interact. energy: -0.002 local terms energy: -157.581319 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -481.765935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.765935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.707801 (E_RNA) where: Base-Base interactions energy: -347.959 where: short stacking energy: -124.599 Base-Backbone interact. energy: 0.436 local terms energy: -137.424431 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -38.373 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -497.396081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.396081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.415582 (E_RNA) where: Base-Base interactions energy: -373.826 where: short stacking energy: -140.655 Base-Backbone interact. energy: 0.046 local terms energy: -130.635364 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -13.925 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: 7.020 (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: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -491.472869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.472869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.297384 (E_RNA) where: Base-Base interactions energy: -364.943 where: short stacking energy: -135.584 Base-Backbone interact. energy: -0.231 local terms energy: -129.123546 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 2.825 (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: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -437.274936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.274936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.981243 (E_RNA) where: Base-Base interactions energy: -332.388 where: short stacking energy: -134.450 Base-Backbone interact. energy: -1.258 local terms energy: -113.109160 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -15.796 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -34.403 Dist. restrs. and SS energy: 8.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -389.825107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.825107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.428319 (E_RNA) where: Base-Base interactions energy: -290.473 where: short stacking energy: -114.712 Base-Backbone interact. energy: -1.842 local terms energy: -110.112794 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -29.449 Dist. restrs. and SS energy: 12.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -596.262927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.262927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.499950 (E_RNA) where: Base-Base interactions energy: -433.434 where: short stacking energy: -164.890 Base-Backbone interact. energy: -0.000 local terms energy: -163.065359 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -575.708036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.708036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.098322 (E_RNA) where: Base-Base interactions energy: -420.694 where: short stacking energy: -163.923 Base-Backbone interact. energy: -0.271 local terms energy: -155.132517 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -47.384 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: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -564.663518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.663518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.912956 (E_RNA) where: Base-Base interactions energy: -410.149 where: short stacking energy: -149.819 Base-Backbone interact. energy: -0.107 local terms energy: -154.656418 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -45.337 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -564.310217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.310217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.637368 (E_RNA) where: Base-Base interactions energy: -410.285 where: short stacking energy: -155.409 Base-Backbone interact. energy: -0.086 local terms energy: -154.267166 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -514.111565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.111565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.531493 (E_RNA) where: Base-Base interactions energy: -371.622 where: short stacking energy: -135.501 Base-Backbone interact. energy: 4.896 local terms energy: -149.303809 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -34.645 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -37.011 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -498.132489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.132489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.486389 (E_RNA) where: Base-Base interactions energy: -356.754 where: short stacking energy: -127.888 Base-Backbone interact. energy: -0.106 local terms energy: -142.626735 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -34.185 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -36.866 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -471.521992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.521992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.104822 (E_RNA) where: Base-Base interactions energy: -350.854 where: short stacking energy: -121.440 Base-Backbone interact. energy: -1.241 local terms energy: -125.042392 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 5.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -481.823514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.823514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.941343 (E_RNA) where: Base-Base interactions energy: -365.705 where: short stacking energy: -131.741 Base-Backbone interact. energy: -0.427 local terms energy: -119.514673 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -35.146 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -422.132436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.132436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.872419 (E_RNA) where: Base-Base interactions energy: -317.905 where: short stacking energy: -115.904 Base-Backbone interact. energy: 1.850 local terms energy: -117.816830 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -33.843 Dist. restrs. and SS energy: 11.740 (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: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -380.579555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.579555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.003590 (E_RNA) where: Base-Base interactions energy: -293.954 where: short stacking energy: -100.802 Base-Backbone interact. energy: -1.707 local terms energy: -98.342744 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -6.251 tors. eta vs tors. theta energy: -31.901 Dist. restrs. and SS energy: 13.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -574.110969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.110969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.178634 (E_RNA) where: Base-Base interactions energy: -417.824 where: short stacking energy: -157.488 Base-Backbone interact. energy: -0.242 local terms energy: -156.112511 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -43.911 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -588.848568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.848568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.317233 (E_RNA) where: Base-Base interactions energy: -431.580 where: short stacking energy: -164.453 Base-Backbone interact. energy: -0.003 local terms energy: -157.841557 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.469 (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: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -583.899316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.899316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.049934 (E_RNA) where: Base-Base interactions energy: -426.410 where: short stacking energy: -161.153 Base-Backbone interact. energy: -0.006 local terms energy: -157.634142 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -50.470 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: 38 Temperature: 1.050000 Total energy: -557.365280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.365280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.792960 (E_RNA) where: Base-Base interactions energy: -405.991 where: short stacking energy: -153.564 Base-Backbone interact. energy: -0.032 local terms energy: -151.770128 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -45.217 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -502.468291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.468291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.056157 (E_RNA) where: Base-Base interactions energy: -386.310 where: short stacking energy: -140.698 Base-Backbone interact. energy: 0.731 local terms energy: -117.476498 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -38.826 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -504.059818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.059818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.328627 (E_RNA) where: Base-Base interactions energy: -376.641 where: short stacking energy: -139.093 Base-Backbone interact. energy: -0.660 local terms energy: -129.610351 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.583 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -496.625203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.625203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.296718 (E_RNA) where: Base-Base interactions energy: -368.310 where: short stacking energy: -137.509 Base-Backbone interact. energy: 1.153 local terms energy: -135.139556 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -36.148 Dist. restrs. and SS energy: 5.672 (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: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -489.343953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.343953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.409262 (E_RNA) where: Base-Base interactions energy: -358.265 where: short stacking energy: -129.210 Base-Backbone interact. energy: -1.664 local terms energy: -136.062411 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -36.769 Dist. restrs. and SS energy: 5.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.582 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -452.131429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.131429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.245668 (E_RNA) where: Base-Base interactions energy: -328.170 where: short stacking energy: -117.121 Base-Backbone interact. energy: -1.747 local terms energy: -126.327734 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -33.577 Dist. restrs. and SS energy: 4.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -378.963507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.963507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.896639 (E_RNA) where: Base-Base interactions energy: -286.773 where: short stacking energy: -98.276 Base-Backbone interact. energy: -0.105 local terms energy: -107.019060 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -28.173 Dist. restrs. and SS energy: 14.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -579.932600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.932600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.095599 (E_RNA) where: Base-Base interactions energy: -418.450 where: short stacking energy: -160.201 Base-Backbone interact. energy: -0.371 local terms energy: -161.274672 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -587.275948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.275948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.459371 (E_RNA) where: Base-Base interactions energy: -430.396 where: short stacking energy: -162.929 Base-Backbone interact. energy: -0.002 local terms energy: -157.061465 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -584.008173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.008173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.091219 (E_RNA) where: Base-Base interactions energy: -428.136 where: short stacking energy: -163.718 Base-Backbone interact. energy: -0.123 local terms energy: -155.831694 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -50.201 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: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -555.219133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.219133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.326423 (E_RNA) where: Base-Base interactions energy: -410.640 where: short stacking energy: -151.381 Base-Backbone interact. energy: -0.003 local terms energy: -145.265259 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -510.773427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.773427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.458307 (E_RNA) where: Base-Base interactions energy: -367.781 where: short stacking energy: -139.534 Base-Backbone interact. energy: 0.256 local terms energy: -144.933034 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -44.139 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: 6, replica: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -497.533042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.533042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.891223 (E_RNA) where: Base-Base interactions energy: -367.203 where: short stacking energy: -132.604 Base-Backbone interact. energy: 2.765 local terms energy: -140.267650 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -39.129 Dist. restrs. and SS energy: 3.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.814 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -509.020394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.020394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.336743 (E_RNA) where: Base-Base interactions energy: -377.986 where: short stacking energy: -138.871 Base-Backbone interact. energy: 1.019 local terms energy: -136.494555 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -38.646 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.124 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -485.624634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.624634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.801345 (E_RNA) where: Base-Base interactions energy: -353.950 where: short stacking energy: -134.040 Base-Backbone interact. energy: -0.992 local terms energy: -136.859980 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -41.659 Dist. restrs. and SS energy: 6.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -472.895515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.895515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.413152 (E_RNA) where: Base-Base interactions energy: -354.321 where: short stacking energy: -136.890 Base-Backbone interact. energy: -1.958 local terms energy: -124.134602 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -37.901 Dist. restrs. and SS energy: 7.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -381.015889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.015889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.922372 (E_RNA) where: Base-Base interactions energy: -289.794 where: short stacking energy: -117.025 Base-Backbone interact. energy: 5.658 local terms energy: -111.786971 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -7.096 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -34.633 Dist. restrs. and SS energy: 14.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -587.135003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.135003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.456099 (E_RNA) where: Base-Base interactions energy: -420.987 where: short stacking energy: -159.036 Base-Backbone interact. energy: -0.001 local terms energy: -166.467905 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -574.579626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.579626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.077132 (E_RNA) where: Base-Base interactions energy: -419.337 where: short stacking energy: -159.269 Base-Backbone interact. energy: -0.267 local terms energy: -155.473660 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -47.116 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: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -567.734053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.734053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.886689 (E_RNA) where: Base-Base interactions energy: -424.267 where: short stacking energy: -158.435 Base-Backbone interact. energy: -0.126 local terms energy: -143.494123 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -46.754 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -578.588144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.588144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.903910 (E_RNA) where: Base-Base interactions energy: -420.389 where: short stacking energy: -162.567 Base-Backbone interact. energy: -0.211 local terms energy: -158.630117 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -522.679716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.679716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.168847 (E_RNA) where: Base-Base interactions energy: -386.002 where: short stacking energy: -139.477 Base-Backbone interact. energy: -0.024 local terms energy: -137.143308 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -40.010 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -510.197436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.197436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.204021 (E_RNA) where: Base-Base interactions energy: -380.437 where: short stacking energy: -136.576 Base-Backbone interact. energy: -1.233 local terms energy: -130.797026 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -493.427303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.427303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.891968 (E_RNA) where: Base-Base interactions energy: -364.876 where: short stacking energy: -134.258 Base-Backbone interact. energy: -1.136 local terms energy: -131.879894 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -37.193 Dist. restrs. and SS energy: 4.465 (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: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -505.409076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.409076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.540840 (E_RNA) where: Base-Base interactions energy: -384.414 where: short stacking energy: -143.113 Base-Backbone interact. energy: 5.189 local terms energy: -128.442154 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -40.045 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -456.347908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.347908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.744955 (E_RNA) where: Base-Base interactions energy: -338.173 where: short stacking energy: -121.681 Base-Backbone interact. energy: -0.701 local terms energy: -123.870907 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -36.005 Dist. restrs. and SS energy: 6.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -448.936186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.936186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.621755 (E_RNA) where: Base-Base interactions energy: -332.308 where: short stacking energy: -122.924 Base-Backbone interact. energy: -1.213 local terms energy: -122.100816 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -33.349 Dist. restrs. and SS energy: 6.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -591.644598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.644598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.830984 (E_RNA) where: Base-Base interactions energy: -428.918 where: short stacking energy: -166.241 Base-Backbone interact. energy: -0.003 local terms energy: -162.909600 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -587.866614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.866614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.027589 (E_RNA) where: Base-Base interactions energy: -426.927 where: short stacking energy: -159.435 Base-Backbone interact. energy: -0.002 local terms energy: -161.377418 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -560.976939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.976939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.112361 (E_RNA) where: Base-Base interactions energy: -408.872 where: short stacking energy: -157.270 Base-Backbone interact. energy: -0.259 local terms energy: -151.980999 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -45.437 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -540.946947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.946947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.280087 (E_RNA) where: Base-Base interactions energy: -405.385 where: short stacking energy: -152.449 Base-Backbone interact. energy: -0.159 local terms energy: -135.736024 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -40.655 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -572.023936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.023936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.385425 (E_RNA) where: Base-Base interactions energy: -413.786 where: short stacking energy: -160.501 Base-Backbone interact. energy: -0.124 local terms energy: -158.475915 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -500.385185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.385185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.257285 (E_RNA) where: Base-Base interactions energy: -367.626 where: short stacking energy: -137.556 Base-Backbone interact. energy: -1.712 local terms energy: -135.919169 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -39.625 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: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -517.911294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.911294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.943641 (E_RNA) where: Base-Base interactions energy: -387.201 where: short stacking energy: -140.082 Base-Backbone interact. energy: -0.439 local terms energy: -131.915563 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -531.554922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.554922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.934230 (E_RNA) where: Base-Base interactions energy: -399.228 where: short stacking energy: -143.709 Base-Backbone interact. energy: -0.021 local terms energy: -134.692421 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -43.014 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.007 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -476.926301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.926301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.478086 (E_RNA) where: Base-Base interactions energy: -353.413 where: short stacking energy: -127.151 Base-Backbone interact. energy: -0.627 local terms energy: -129.496550 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 6.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -457.521690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.521690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.054457 (E_RNA) where: Base-Base interactions energy: -342.414 where: short stacking energy: -127.192 Base-Backbone interact. energy: -1.539 local terms energy: -121.102318 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -36.596 Dist. restrs. and SS energy: 7.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -595.997234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.997234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.229736 (E_RNA) where: Base-Base interactions energy: -431.874 where: short stacking energy: -161.129 Base-Backbone interact. energy: -0.002 local terms energy: -164.354481 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -578.056091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.056091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.152241 (E_RNA) where: Base-Base interactions energy: -417.892 where: short stacking energy: -157.753 Base-Backbone interact. energy: -0.005 local terms energy: -160.255127 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -46.074 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -558.628354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.628354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.769704 (E_RNA) where: Base-Base interactions energy: -411.317 where: short stacking energy: -152.943 Base-Backbone interact. energy: -0.157 local terms energy: -147.295820 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -558.945820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.945820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.430811 (E_RNA) where: Base-Base interactions energy: -400.879 where: short stacking energy: -153.696 Base-Backbone interact. energy: -0.256 local terms energy: -158.403301 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -46.573 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -573.488079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.488079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.688267 (E_RNA) where: Base-Base interactions energy: -421.802 where: short stacking energy: -155.894 Base-Backbone interact. energy: -0.001 local terms energy: -151.884950 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -512.923174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.923174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.916356 (E_RNA) where: Base-Base interactions energy: -377.338 where: short stacking energy: -142.659 Base-Backbone interact. energy: -0.761 local terms energy: -136.816639 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -520.364863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.364863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.659349 (E_RNA) where: Base-Base interactions energy: -389.344 where: short stacking energy: -141.910 Base-Backbone interact. energy: -0.133 local terms energy: -131.465049 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -40.394 Dist. restrs. and SS energy: 0.294 (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: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -492.172610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.172610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.187749 (E_RNA) where: Base-Base interactions energy: -366.028 where: short stacking energy: -144.787 Base-Backbone interact. energy: 0.563 local terms energy: -130.722808 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 4.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -449.665197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.665197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.095836 (E_RNA) where: Base-Base interactions energy: -345.377 where: short stacking energy: -126.080 Base-Backbone interact. energy: -0.430 local terms energy: -108.289486 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -6.399 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 4.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -458.044265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.044265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.046400 (E_RNA) where: Base-Base interactions energy: -330.355 where: short stacking energy: -128.130 Base-Backbone interact. energy: -1.890 local terms energy: -128.801581 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -37.689 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -591.057948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.057948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.147701 (E_RNA) where: Base-Base interactions energy: -428.714 where: short stacking energy: -166.658 Base-Backbone interact. energy: -0.030 local terms energy: -162.403851 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -50.927 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: 43 Temperature: 0.950000 Total energy: -586.827515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.827515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.370429 (E_RNA) where: Base-Base interactions energy: -426.429 where: short stacking energy: -159.611 Base-Backbone interact. energy: -0.016 local terms energy: -160.925972 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -51.030 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: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -563.301798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.301798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.466882 (E_RNA) where: Base-Base interactions energy: -423.180 where: short stacking energy: -156.433 Base-Backbone interact. energy: -0.293 local terms energy: -139.993255 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -45.766 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: 4, replica: 9 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -576.715329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.715329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.909034 (E_RNA) where: Base-Base interactions energy: -418.873 where: short stacking energy: -155.962 Base-Backbone interact. energy: -0.001 local terms energy: -158.035206 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -552.689587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.689587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.989443 (E_RNA) where: Base-Base interactions energy: -396.536 where: short stacking energy: -146.943 Base-Backbone interact. energy: -0.318 local terms energy: -156.135388 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -46.626 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -538.447051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.447051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.795881 (E_RNA) where: Base-Base interactions energy: -403.863 where: short stacking energy: -150.961 Base-Backbone interact. energy: -0.029 local terms energy: -134.904338 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -41.232 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: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -512.745035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.745035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.020829 (E_RNA) where: Base-Base interactions energy: -374.977 where: short stacking energy: -137.640 Base-Backbone interact. energy: -1.696 local terms energy: -142.348186 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -42.260 Dist. restrs. and SS energy: 6.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -500.404786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.404786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.475491 (E_RNA) where: Base-Base interactions energy: -371.321 where: short stacking energy: -136.907 Base-Backbone interact. energy: 3.189 local terms energy: -133.566298 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -468.415004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.415004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.836009 (E_RNA) where: Base-Base interactions energy: -346.584 where: short stacking energy: -131.758 Base-Backbone interact. energy: -1.632 local terms energy: -123.619905 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -37.728 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: 1 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -441.478275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.478275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.810487 (E_RNA) where: Base-Base interactions energy: -322.324 where: short stacking energy: -120.532 Base-Backbone interact. energy: -1.518 local terms energy: -124.968463 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -36.128 Dist. restrs. and SS energy: 7.332 (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: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -590.568070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.568070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.839550 (E_RNA) where: Base-Base interactions energy: -434.810 where: short stacking energy: -165.010 Base-Backbone interact. energy: -0.002 local terms energy: -156.027363 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -48.657 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: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -592.234174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.234174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.486567 (E_RNA) where: Base-Base interactions energy: -426.749 where: short stacking energy: -162.968 Base-Backbone interact. energy: -0.007 local terms energy: -165.731198 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -48.219 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: 44 Temperature: 1.000000 Total energy: -586.816054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.816054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.968455 (E_RNA) where: Base-Base interactions energy: -424.424 where: short stacking energy: -161.162 Base-Backbone interact. energy: -0.004 local terms energy: -162.540531 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -33.738 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -50.622 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: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -550.407151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.407151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.559873 (E_RNA) where: Base-Base interactions energy: -405.728 where: short stacking energy: -143.613 Base-Backbone interact. energy: -0.613 local terms energy: -144.219526 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -43.439 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: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -542.036816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.036816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.444591 (E_RNA) where: Base-Base interactions energy: -402.803 where: short stacking energy: -150.449 Base-Backbone interact. energy: 1.671 local terms energy: -141.445258 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -43.062 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -537.392571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.392571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.009762 (E_RNA) where: Base-Base interactions energy: -392.171 where: short stacking energy: -147.388 Base-Backbone interact. energy: -0.139 local terms energy: -145.699555 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -43.493 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -508.558188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.558188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.452052 (E_RNA) where: Base-Base interactions energy: -372.174 where: short stacking energy: -138.369 Base-Backbone interact. energy: 2.734 local terms energy: -141.011255 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -38.927 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: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -501.212955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.212955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.228867 (E_RNA) where: Base-Base interactions energy: -365.695 where: short stacking energy: -135.633 Base-Backbone interact. energy: -1.177 local terms energy: -138.356348 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -40.976 Dist. restrs. and SS energy: 4.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -459.350238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.350238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.986761 (E_RNA) where: Base-Base interactions energy: -345.060 where: short stacking energy: -118.291 Base-Backbone interact. energy: -2.028 local terms energy: -117.898321 where: bonds (distance) C4'-P energy: -11.764 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -36.863 Dist. restrs. and SS energy: 5.637 (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: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -450.736377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.736377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.715101 (E_RNA) where: Base-Base interactions energy: -321.183 where: short stacking energy: -120.050 Base-Backbone interact. energy: -1.513 local terms energy: -133.019485 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: 4.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -600.347679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.347679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.458626 (E_RNA) where: Base-Base interactions energy: -432.576 where: short stacking energy: -163.455 Base-Backbone interact. energy: -0.002 local terms energy: -167.880606 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -591.233776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.233776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.612923 (E_RNA) where: Base-Base interactions energy: -426.202 where: short stacking energy: -159.237 Base-Backbone interact. energy: -0.003 local terms energy: -165.407951 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -51.396 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: 9 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -590.950193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.950193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.338123 (E_RNA) where: Base-Base interactions energy: -434.216 where: short stacking energy: -164.087 Base-Backbone interact. energy: -0.001 local terms energy: -157.186713 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.388 (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: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -537.857929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.857929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.491517 (E_RNA) where: Base-Base interactions energy: -395.359 where: short stacking energy: -145.581 Base-Backbone interact. energy: 0.766 local terms energy: -146.397087 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -43.285 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.499 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -551.446924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.446924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.695632 (E_RNA) where: Base-Base interactions energy: -421.195 where: short stacking energy: -158.569 Base-Backbone interact. energy: -0.040 local terms energy: -130.460770 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -46.390 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -500.164029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.164029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.071793 (E_RNA) where: Base-Base interactions energy: -368.713 where: short stacking energy: -125.981 Base-Backbone interact. energy: -0.101 local terms energy: -132.341794 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -36.911 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -532.405686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.405686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.993663 (E_RNA) where: Base-Base interactions energy: -393.861 where: short stacking energy: -146.622 Base-Backbone interact. energy: -0.530 local terms energy: -138.602722 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -44.079 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -503.087163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.087163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.917822 (E_RNA) where: Base-Base interactions energy: -367.390 where: short stacking energy: -135.821 Base-Backbone interact. energy: -0.325 local terms energy: -137.202847 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -39.777 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: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -422.306839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.306839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.891594 (E_RNA) where: Base-Base interactions energy: -310.283 where: short stacking energy: -115.497 Base-Backbone interact. energy: -1.557 local terms energy: -121.051302 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -34.186 Dist. restrs. and SS energy: 10.585 (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: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -440.117256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.117256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.525301 (E_RNA) where: Base-Base interactions energy: -327.893 where: short stacking energy: -110.670 Base-Backbone interact. energy: -1.627 local terms energy: -119.006000 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -32.321 Dist. restrs. and SS energy: 8.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -600.300689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.300689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.365084 (E_RNA) where: Base-Base interactions energy: -426.386 where: short stacking energy: -162.587 Base-Backbone interact. energy: -0.003 local terms energy: -173.975713 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -52.066 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: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -600.372045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.372045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.469900 (E_RNA) where: Base-Base interactions energy: -434.965 where: short stacking energy: -162.903 Base-Backbone interact. energy: -0.001 local terms energy: -165.504287 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -50.499 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: 3, replica: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -577.254329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.254329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.515903 (E_RNA) where: Base-Base interactions energy: -421.553 where: short stacking energy: -158.775 Base-Backbone interact. energy: -0.002 local terms energy: -157.892716 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.932 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -547.004619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.004619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.186691 (E_RNA) where: Base-Base interactions energy: -408.723 where: short stacking energy: -152.655 Base-Backbone interact. energy: -0.283 local terms energy: -138.712597 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -38.708 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -563.029306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.029306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.134324 (E_RNA) where: Base-Base interactions energy: -411.239 where: short stacking energy: -153.276 Base-Backbone interact. energy: -0.041 local terms energy: -151.854382 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -504.139146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.139146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.829337 (E_RNA) where: Base-Base interactions energy: -375.305 where: short stacking energy: -139.592 Base-Backbone interact. energy: 0.011 local terms energy: -129.535149 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -40.585 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -495.602066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.602066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.154464 (E_RNA) where: Base-Base interactions energy: -373.853 where: short stacking energy: -133.446 Base-Backbone interact. energy: -0.439 local terms energy: -123.862387 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -40.524 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -541.375104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.375104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.867711 (E_RNA) where: Base-Base interactions energy: -391.658 where: short stacking energy: -146.143 Base-Backbone interact. energy: -0.243 local terms energy: -149.966406 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -41.311 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: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -452.398923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.398923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.147491 (E_RNA) where: Base-Base interactions energy: -331.033 where: short stacking energy: -127.532 Base-Backbone interact. energy: -0.291 local terms energy: -125.824321 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -36.658 Dist. restrs. and SS energy: 4.749 (S_DIST_RNA) chem. 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: -421.850006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.850006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.770212 (E_RNA) where: Base-Base interactions energy: -321.779 where: short stacking energy: -113.344 Base-Backbone interact. energy: -1.891 local terms energy: -108.099895 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -8.969 tors. eta vs tors. theta energy: -32.809 Dist. restrs. and SS energy: 9.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -591.529702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.529702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.772391 (E_RNA) where: Base-Base interactions energy: -428.797 where: short stacking energy: -158.594 Base-Backbone interact. energy: -0.001 local terms energy: -162.975317 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -593.788492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.788492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.010961 (E_RNA) where: Base-Base interactions energy: -435.134 where: short stacking energy: -162.089 Base-Backbone interact. energy: -0.003 local terms energy: -158.873579 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -586.115561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.115561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.238935 (E_RNA) where: Base-Base interactions energy: -431.465 where: short stacking energy: -166.208 Base-Backbone interact. energy: -0.002 local terms energy: -157.063608 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.291 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -592.629224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.629224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.119487 (E_RNA) where: Base-Base interactions energy: -434.514 where: short stacking energy: -167.411 Base-Backbone interact. energy: -0.041 local terms energy: -158.564004 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -536.258321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.258321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.832029 (E_RNA) where: Base-Base interactions energy: -389.286 where: short stacking energy: -145.171 Base-Backbone interact. energy: -0.035 local terms energy: -148.015480 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -39.641 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -521.068150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.068150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.213123 (E_RNA) where: Base-Base interactions energy: -379.540 where: short stacking energy: -139.546 Base-Backbone interact. energy: -0.527 local terms energy: -142.407781 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -39.459 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -509.652922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.652922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.345886 (E_RNA) where: Base-Base interactions energy: -374.487 where: short stacking energy: -138.096 Base-Backbone interact. energy: -0.610 local terms energy: -136.249282 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -40.910 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -527.273655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.273655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.739051 (E_RNA) where: Base-Base interactions energy: -389.477 where: short stacking energy: -141.297 Base-Backbone interact. energy: -0.026 local terms energy: -138.236350 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -46.581 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: 9, replica: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -469.695753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.695753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.504889 (E_RNA) where: Base-Base interactions energy: -362.775 where: short stacking energy: -125.357 Base-Backbone interact. energy: -1.506 local terms energy: -107.223733 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -35.233 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: 47 Temperature: 1.350000 Total energy: -435.039972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.039972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.099343 (E_RNA) where: Base-Base interactions energy: -328.886 where: short stacking energy: -117.179 Base-Backbone interact. energy: -1.721 local terms energy: -112.492598 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: 8.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -596.099639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.099639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.301550 (E_RNA) where: Base-Base interactions energy: -433.154 where: short stacking energy: -164.802 Base-Backbone interact. energy: -0.042 local terms energy: -163.104975 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -48.847 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: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -586.005013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.005013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.147128 (E_RNA) where: Base-Base interactions energy: -423.483 where: short stacking energy: -164.903 Base-Backbone interact. energy: 0.443 local terms energy: -163.107574 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -49.213 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: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -580.286246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.286246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.619721 (E_RNA) where: Base-Base interactions energy: -420.842 where: short stacking energy: -163.697 Base-Backbone interact. energy: -0.025 local terms energy: -160.868826 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -588.593150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.593150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.703592 (E_RNA) where: Base-Base interactions energy: -427.755 where: short stacking energy: -163.485 Base-Backbone interact. energy: -0.000 local terms energy: -160.948028 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -527.533573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.533573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.691611 (E_RNA) where: Base-Base interactions energy: -381.524 where: short stacking energy: -140.612 Base-Backbone interact. energy: 0.648 local terms energy: -148.853611 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -42.297 Dist. restrs. and SS energy: 2.158 (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: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -536.033517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.033517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.315821 (E_RNA) where: Base-Base interactions energy: -397.662 where: short stacking energy: -145.253 Base-Backbone interact. energy: -0.075 local terms energy: -138.578859 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -41.720 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -520.869887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.869887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.174013 (E_RNA) where: Base-Base interactions energy: -391.724 where: short stacking energy: -142.657 Base-Backbone interact. energy: -0.360 local terms energy: -129.134884 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -45.687 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -505.240992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.240992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.279686 (E_RNA) where: Base-Base interactions energy: -370.708 where: short stacking energy: -140.370 Base-Backbone interact. energy: -1.185 local terms energy: -134.868946 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -469.394239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.394239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.969033 (E_RNA) where: Base-Base interactions energy: -346.997 where: short stacking energy: -126.167 Base-Backbone interact. energy: -0.701 local terms energy: -125.271558 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -437.298669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.298669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.781863 (E_RNA) where: Base-Base interactions energy: -330.114 where: short stacking energy: -116.777 Base-Backbone interact. energy: -1.018 local terms energy: -116.649336 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -33.074 Dist. restrs. and SS energy: 10.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -599.195318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.195318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.422637 (E_RNA) where: Base-Base interactions energy: -427.523 where: short stacking energy: -162.405 Base-Backbone interact. energy: -0.002 local terms energy: -171.897873 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -34.015 flat angles C4'-P-C4' energy: -36.231 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -581.856536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.856536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.101665 (E_RNA) where: Base-Base interactions energy: -425.979 where: short stacking energy: -159.294 Base-Backbone interact. energy: -0.041 local terms energy: -156.385376 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -584.637944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.637944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.664791 (E_RNA) where: Base-Base interactions energy: -423.137 where: short stacking energy: -164.093 Base-Backbone interact. energy: -0.246 local terms energy: -161.282296 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -579.717385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.717385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.983979 (E_RNA) where: Base-Base interactions energy: -420.412 where: short stacking energy: -156.652 Base-Backbone interact. energy: -0.001 local terms energy: -159.571492 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -49.174 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: 49 Temperature: 1.100000 Total energy: -526.090838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.090838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.911448 (E_RNA) where: Base-Base interactions energy: -374.927 where: short stacking energy: -136.339 Base-Backbone interact. energy: -0.188 local terms energy: -151.796696 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -41.597 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -544.234584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.234584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.802928 (E_RNA) where: Base-Base interactions energy: -405.425 where: short stacking energy: -149.074 Base-Backbone interact. energy: 0.089 local terms energy: -139.466468 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -42.223 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -521.629947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.629947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.176281 (E_RNA) where: Base-Base interactions energy: -385.247 where: short stacking energy: -147.038 Base-Backbone interact. energy: -0.209 local terms energy: -136.720042 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -44.882 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: 8, replica: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -500.372345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.372345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.765911 (E_RNA) where: Base-Base interactions energy: -372.437 where: short stacking energy: -132.415 Base-Backbone interact. energy: -1.070 local terms energy: -128.887856 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.629 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -461.207719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.207719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.853737 (E_RNA) where: Base-Base interactions energy: -333.243 where: short stacking energy: -124.568 Base-Backbone interact. energy: -1.653 local terms energy: -131.957712 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -35.166 Dist. restrs. and SS energy: 5.646 (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: 49 Temperature: 1.350000 Total energy: -449.441761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.441761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.797630 (E_RNA) where: Base-Base interactions energy: -342.972 where: short stacking energy: -126.446 Base-Backbone interact. energy: 0.485 local terms energy: -119.310843 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -34.215 Dist. restrs. and SS energy: 12.356 (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: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -595.134836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.134836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.288029 (E_RNA) where: Base-Base interactions energy: -428.559 where: short stacking energy: -164.719 Base-Backbone interact. energy: -0.001 local terms energy: -166.976348 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -33.129 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -588.901449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.901449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.163081 (E_RNA) where: Base-Base interactions energy: -425.614 where: short stacking energy: -162.142 Base-Backbone interact. energy: -0.001 local terms energy: -164.949446 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.402 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -584.702958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.702958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.790220 (E_RNA) where: Base-Base interactions energy: -427.361 where: short stacking energy: -167.259 Base-Backbone interact. energy: -0.002 local terms energy: -157.427639 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -580.415928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.415928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.643452 (E_RNA) where: Base-Base interactions energy: -428.437 where: short stacking energy: -165.491 Base-Backbone interact. energy: -0.001 local terms energy: -152.205886 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -51.247 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: 50 Temperature: 1.100000 Total energy: -556.713479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.713479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.151863 (E_RNA) where: Base-Base interactions energy: -412.804 where: short stacking energy: -151.020 Base-Backbone interact. energy: -0.394 local terms energy: -144.824691 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -43.148 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -499.728127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.728127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.637327 (E_RNA) where: Base-Base interactions energy: -365.109 where: short stacking energy: -127.124 Base-Backbone interact. energy: -0.108 local terms energy: -135.561422 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -41.333 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -533.872342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.872342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.256410 (E_RNA) where: Base-Base interactions energy: -390.751 where: short stacking energy: -143.445 Base-Backbone interact. energy: -0.090 local terms energy: -144.076447 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -46.738 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -513.604992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.604992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.051440 (E_RNA) where: Base-Base interactions energy: -378.749 where: short stacking energy: -138.001 Base-Backbone interact. energy: 1.827 local terms energy: -137.129947 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -37.829 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -444.782905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.782905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.941352 (E_RNA) where: Base-Base interactions energy: -350.375 where: short stacking energy: -124.056 Base-Backbone interact. energy: 1.004 local terms energy: -104.570447 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -11.543 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -33.864 Dist. restrs. and SS energy: 9.158 (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: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -453.304105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.304105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.456409 (E_RNA) where: Base-Base interactions energy: -329.779 where: short stacking energy: -123.167 Base-Backbone interact. energy: 0.797 local terms energy: -127.474646 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -39.287 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: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -590.560357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.560357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.625493 (E_RNA) where: Base-Base interactions energy: -434.442 where: short stacking energy: -163.777 Base-Backbone interact. energy: -0.008 local terms energy: -156.176052 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -50.071 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: 9 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -593.545498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.545498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.706894 (E_RNA) where: Base-Base interactions energy: -435.183 where: short stacking energy: -168.100 Base-Backbone interact. energy: -0.000 local terms energy: -158.523845 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -50.753 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: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -587.229757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.229757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.311398 (E_RNA) where: Base-Base interactions energy: -422.854 where: short stacking energy: -160.112 Base-Backbone interact. energy: -0.000 local terms energy: -164.456903 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -558.745087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.745087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.935543 (E_RNA) where: Base-Base interactions energy: -418.489 where: short stacking energy: -150.626 Base-Backbone interact. energy: 2.175 local terms energy: -142.621737 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -43.451 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -568.304976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.304976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.401539 (E_RNA) where: Base-Base interactions energy: -410.209 where: short stacking energy: -156.540 Base-Backbone interact. energy: -0.032 local terms energy: -158.160733 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -49.734 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: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -552.199045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.199045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.524243 (E_RNA) where: Base-Base interactions energy: -410.729 where: short stacking energy: -149.517 Base-Backbone interact. energy: -0.005 local terms energy: -142.103146 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -518.868828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.868828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.313414 (E_RNA) where: Base-Base interactions energy: -386.827 where: short stacking energy: -135.666 Base-Backbone interact. energy: 1.894 local terms energy: -134.380339 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -41.850 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -467.968838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.968838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.278360 (E_RNA) where: Base-Base interactions energy: -345.784 where: short stacking energy: -121.362 Base-Backbone interact. energy: -1.026 local terms energy: -128.468718 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -36.190 Dist. restrs. and SS energy: 7.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -496.278473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.278473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.502573 (E_RNA) where: Base-Base interactions energy: -377.405 where: short stacking energy: -137.478 Base-Backbone interact. energy: 1.950 local terms energy: -122.047114 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -42.172 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -416.275703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.275703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.883394 (E_RNA) where: Base-Base interactions energy: -304.465 where: short stacking energy: -116.105 Base-Backbone interact. energy: -0.486 local terms energy: -118.932617 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: 7.608 (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: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -600.544109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.544109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.752025 (E_RNA) where: Base-Base interactions energy: -428.294 where: short stacking energy: -158.369 Base-Backbone interact. energy: -0.000 local terms energy: -172.561190 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -591.756951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.756951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.047029 (E_RNA) where: Base-Base interactions energy: -425.296 where: short stacking energy: -164.940 Base-Backbone interact. energy: -0.001 local terms energy: -166.750650 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -563.523203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.523203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.768997 (E_RNA) where: Base-Base interactions energy: -414.675 where: short stacking energy: -154.496 Base-Backbone interact. energy: 0.546 local terms energy: -150.383484 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -44.950 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -577.790643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.790643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.165142 (E_RNA) where: Base-Base interactions energy: -426.930 where: short stacking energy: -161.170 Base-Backbone interact. energy: -0.122 local terms energy: -151.112831 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -574.129146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.129146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.379937 (E_RNA) where: Base-Base interactions energy: -416.649 where: short stacking energy: -158.252 Base-Backbone interact. energy: -0.001 local terms energy: -157.730445 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -51.747 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: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -545.102190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.102190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.132381 (E_RNA) where: Base-Base interactions energy: -412.631 where: short stacking energy: -147.730 Base-Backbone interact. energy: -0.016 local terms energy: -132.484966 where: bonds (distance) C4'-P energy: -12.039 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -524.999189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.999189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.505354 (E_RNA) where: Base-Base interactions energy: -377.000 where: short stacking energy: -137.812 Base-Backbone interact. energy: -0.162 local terms energy: -148.835129 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -43.366 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -450.633138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.633138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.640114 (E_RNA) where: Base-Base interactions energy: -342.545 where: short stacking energy: -126.543 Base-Backbone interact. energy: 0.169 local terms energy: -112.264744 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -32.096 Dist. restrs. and SS energy: 4.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -445.708532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.708532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.657069 (E_RNA) where: Base-Base interactions energy: -328.910 where: short stacking energy: -118.978 Base-Backbone interact. energy: -0.872 local terms energy: -120.875988 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -39.240 Dist. restrs. and SS energy: 4.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -465.722417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.722417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.513730 (E_RNA) where: Base-Base interactions energy: -356.367 where: short stacking energy: -126.707 Base-Backbone interact. energy: 1.490 local terms energy: -112.640112 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -36.861 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -600.054589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.054589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.310826 (E_RNA) where: Base-Base interactions energy: -429.530 where: short stacking energy: -164.728 Base-Backbone interact. energy: -0.157 local terms energy: -170.623903 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -587.472787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.472787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.672552 (E_RNA) where: Base-Base interactions energy: -432.878 where: short stacking energy: -165.288 Base-Backbone interact. energy: -0.001 local terms energy: -155.568783 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -560.025452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.025452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.067441 (E_RNA) where: Base-Base interactions energy: -420.774 where: short stacking energy: -154.176 Base-Backbone interact. energy: -0.284 local terms energy: -139.307845 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -43.710 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -574.281450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.281450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.682817 (E_RNA) where: Base-Base interactions energy: -414.087 where: short stacking energy: -162.311 Base-Backbone interact. energy: -0.003 local terms energy: -160.593017 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -50.398 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: 53 Temperature: 1.100000 Total energy: -578.283223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.283223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.309576 (E_RNA) where: Base-Base interactions energy: -423.555 where: short stacking energy: -165.805 Base-Backbone interact. energy: -0.075 local terms energy: -155.679530 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -48.264 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: 6, replica: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -537.397211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.397211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.695796 (E_RNA) where: Base-Base interactions energy: -403.678 where: short stacking energy: -148.157 Base-Backbone interact. energy: -0.464 local terms energy: -133.553581 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -44.199 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: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -549.979460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.979460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.443282 (E_RNA) where: Base-Base interactions energy: -408.172 where: short stacking energy: -153.279 Base-Backbone interact. energy: -0.114 local terms energy: -142.157087 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -467.749367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.749367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.234584 (E_RNA) where: Base-Base interactions energy: -342.067 where: short stacking energy: -123.479 Base-Backbone interact. energy: -0.712 local terms energy: -132.455424 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -35.946 Dist. restrs. and SS energy: 7.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -455.185768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.185768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.166488 (E_RNA) where: Base-Base interactions energy: -327.019 where: short stacking energy: -116.576 Base-Backbone interact. energy: 0.234 local terms energy: -133.381673 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -35.215 Dist. restrs. and SS energy: 4.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -494.550793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.550793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.657086 (E_RNA) where: Base-Base interactions energy: -354.519 where: short stacking energy: -131.279 Base-Backbone interact. energy: 5.150 local terms energy: -147.495636 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -40.205 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -593.840650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.840650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.008029 (E_RNA) where: Base-Base interactions energy: -431.845 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.238 local terms energy: -161.924401 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -594.887670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.887670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.223175 (E_RNA) where: Base-Base interactions energy: -438.248 where: short stacking energy: -166.090 Base-Backbone interact. energy: -0.156 local terms energy: -156.818581 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -589.888949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.888949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.176814 (E_RNA) where: Base-Base interactions energy: -422.579 where: short stacking energy: -164.749 Base-Backbone interact. energy: -0.000 local terms energy: -167.597694 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -50.442 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: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -556.761160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.761160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.050041 (E_RNA) where: Base-Base interactions energy: -406.555 where: short stacking energy: -150.413 Base-Backbone interact. energy: -0.321 local terms energy: -150.174673 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -41.425 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -550.712814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.712814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.152180 (E_RNA) where: Base-Base interactions energy: -399.543 where: short stacking energy: -144.205 Base-Backbone interact. energy: -0.256 local terms energy: -151.565730 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -574.183965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.183965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.468701 (E_RNA) where: Base-Base interactions energy: -416.071 where: short stacking energy: -155.300 Base-Backbone interact. energy: -0.131 local terms energy: -158.266167 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -50.643 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: 54 Temperature: 1.200000 Total energy: -547.052822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.052822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.122086 (E_RNA) where: Base-Base interactions energy: -405.561 where: short stacking energy: -152.867 Base-Backbone interact. energy: -0.004 local terms energy: -142.800049 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -46.555 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -450.121559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.121559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.429968 (E_RNA) where: Base-Base interactions energy: -324.196 where: short stacking energy: -123.437 Base-Backbone interact. energy: -0.389 local terms energy: -135.844174 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -37.055 Dist. restrs. and SS energy: 10.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -498.603288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.603288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.007329 (E_RNA) where: Base-Base interactions energy: -373.936 where: short stacking energy: -141.017 Base-Backbone interact. energy: 0.304 local terms energy: -125.375011 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -435.461822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.461822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.984780 (E_RNA) where: Base-Base interactions energy: -335.822 where: short stacking energy: -114.905 Base-Backbone interact. energy: 1.133 local terms energy: -106.295867 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -32.299 Dist. restrs. and SS energy: 5.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -595.879340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.879340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.018273 (E_RNA) where: Base-Base interactions energy: -431.056 where: short stacking energy: -168.091 Base-Backbone interact. energy: -0.280 local terms energy: -164.681541 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -594.401174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.401174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.891375 (E_RNA) where: Base-Base interactions energy: -430.391 where: short stacking energy: -163.762 Base-Backbone interact. energy: -0.002 local terms energy: -164.497830 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -49.353 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: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -587.876602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.876602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.024044 (E_RNA) where: Base-Base interactions energy: -424.008 where: short stacking energy: -164.831 Base-Backbone interact. energy: -0.003 local terms energy: -164.013343 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -48.382 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: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -554.170007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.170007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.459358 (E_RNA) where: Base-Base interactions energy: -410.348 where: short stacking energy: -152.810 Base-Backbone interact. energy: -0.414 local terms energy: -145.397450 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -42.304 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.700 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -543.305364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.305364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.765283 (E_RNA) where: Base-Base interactions energy: -404.631 where: short stacking energy: -149.808 Base-Backbone interact. energy: -0.226 local terms energy: -138.907691 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -42.499 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -571.640899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.640899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.026193 (E_RNA) where: Base-Base interactions energy: -415.487 where: short stacking energy: -160.528 Base-Backbone interact. energy: -0.000 local terms energy: -156.538536 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -546.519806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.519806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.669858 (E_RNA) where: Base-Base interactions energy: -398.514 where: short stacking energy: -151.861 Base-Backbone interact. energy: -0.010 local terms energy: -148.885202 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -494.107951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.107951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.022433 (E_RNA) where: Base-Base interactions energy: -367.031 where: short stacking energy: -134.379 Base-Backbone interact. energy: 0.407 local terms energy: -128.572629 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: 0.914 (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: 55 Temperature: 1.300000 Total energy: -445.620886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.620886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.977029 (E_RNA) where: Base-Base interactions energy: -328.556 where: short stacking energy: -127.057 Base-Backbone interact. energy: 3.058 local terms energy: -130.478900 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -33.181 Dist. restrs. and SS energy: 10.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -435.829907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.829907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.864566 (E_RNA) where: Base-Base interactions energy: -332.552 where: short stacking energy: -122.157 Base-Backbone interact. energy: -0.823 local terms energy: -107.489936 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -36.062 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: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -594.488723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.488723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.626684 (E_RNA) where: Base-Base interactions energy: -438.602 where: short stacking energy: -168.560 Base-Backbone interact. energy: -0.634 local terms energy: -155.390677 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -583.614348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.614348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.215487 (E_RNA) where: Base-Base interactions energy: -425.156 where: short stacking energy: -162.149 Base-Backbone interact. energy: -0.622 local terms energy: -158.436901 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -584.555026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.555026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.774581 (E_RNA) where: Base-Base interactions energy: -422.366 where: short stacking energy: -164.707 Base-Backbone interact. energy: -0.002 local terms energy: -162.406442 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -51.057 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: 56 Temperature: 1.050000 Total energy: -558.779552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.779552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.061265 (E_RNA) where: Base-Base interactions energy: -404.319 where: short stacking energy: -147.986 Base-Backbone interact. energy: -0.593 local terms energy: -154.149347 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -43.341 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -572.051102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.051102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.267145 (E_RNA) where: Base-Base interactions energy: -414.474 where: short stacking energy: -158.163 Base-Backbone interact. energy: -0.001 local terms energy: -157.792401 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -545.109968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.109968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.729773 (E_RNA) where: Base-Base interactions energy: -400.531 where: short stacking energy: -147.475 Base-Backbone interact. energy: -0.008 local terms energy: -145.190668 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -41.830 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: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -549.047817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.047817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.402046 (E_RNA) where: Base-Base interactions energy: -404.507 where: short stacking energy: -152.816 Base-Backbone interact. energy: -0.001 local terms energy: -145.182983 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -481.050248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.050248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.705408 (E_RNA) where: Base-Base interactions energy: -351.507 where: short stacking energy: -135.685 Base-Backbone interact. energy: -0.916 local terms energy: -131.969738 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -41.403 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -432.007441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.007441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.187318 (E_RNA) where: Base-Base interactions energy: -316.115 where: short stacking energy: -116.723 Base-Backbone interact. energy: -0.808 local terms energy: -124.264340 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -34.112 Dist. restrs. and SS energy: 9.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -438.583047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.583047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.752241 (E_RNA) where: Base-Base interactions energy: -328.286 where: short stacking energy: -131.750 Base-Backbone interact. energy: -0.778 local terms energy: -121.687973 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: 12.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -596.427560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.427560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.640502 (E_RNA) where: Base-Base interactions energy: -430.593 where: short stacking energy: -167.203 Base-Backbone interact. energy: -0.000 local terms energy: -166.680003 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -594.770798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.770798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.172208 (E_RNA) where: Base-Base interactions energy: -430.929 where: short stacking energy: -165.238 Base-Backbone interact. energy: -0.001 local terms energy: -164.242364 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -585.698969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.698969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.795356 (E_RNA) where: Base-Base interactions energy: -430.002 where: short stacking energy: -158.034 Base-Backbone interact. energy: -0.017 local terms energy: -155.776615 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -578.166170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.166170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.254978 (E_RNA) where: Base-Base interactions energy: -416.425 where: short stacking energy: -159.774 Base-Backbone interact. energy: -0.008 local terms energy: -161.822395 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -558.462175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.462175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.494676 (E_RNA) where: Base-Base interactions energy: -407.311 where: short stacking energy: -148.025 Base-Backbone interact. energy: -0.432 local terms energy: -152.320987 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -44.086 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -564.315114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.315114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.623384 (E_RNA) where: Base-Base interactions energy: -407.281 where: short stacking energy: -156.650 Base-Backbone interact. energy: -0.006 local terms energy: -157.335774 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -47.998 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: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -535.552836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.552836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.859331 (E_RNA) where: Base-Base interactions energy: -394.997 where: short stacking energy: -148.568 Base-Backbone interact. energy: -0.161 local terms energy: -140.701591 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -40.628 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: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -486.026154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.026154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.728191 (E_RNA) where: Base-Base interactions energy: -373.087 where: short stacking energy: -135.237 Base-Backbone interact. energy: 2.501 local terms energy: -116.142008 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -33.949 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -447.209538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.209538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.337247 (E_RNA) where: Base-Base interactions energy: -329.441 where: short stacking energy: -124.534 Base-Backbone interact. energy: -2.110 local terms energy: -125.785903 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -37.382 Dist. restrs. and SS energy: 10.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -424.184621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.184621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.851055 (E_RNA) where: Base-Base interactions energy: -306.958 where: short stacking energy: -119.296 Base-Backbone interact. energy: -0.921 local terms energy: -127.068847 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -34.157 Dist. restrs. and SS energy: 9.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -600.019682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.019682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.198562 (E_RNA) where: Base-Base interactions energy: -431.059 where: short stacking energy: -164.501 Base-Backbone interact. energy: -0.001 local terms energy: -169.138911 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -51.851 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: 58 Temperature: 0.950000 Total energy: -591.962644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.962644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.270753 (E_RNA) where: Base-Base interactions energy: -430.969 where: short stacking energy: -167.427 Base-Backbone interact. energy: -0.004 local terms energy: -161.298068 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -49.901 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: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -582.676418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.676418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.938050 (E_RNA) where: Base-Base interactions energy: -420.988 where: short stacking energy: -161.411 Base-Backbone interact. energy: -0.004 local terms energy: -161.945550 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -49.274 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: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -577.224458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.224458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.548320 (E_RNA) where: Base-Base interactions energy: -422.854 where: short stacking energy: -164.176 Base-Backbone interact. energy: -0.001 local terms energy: -157.716288 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.023 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -563.378765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.378765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.772170 (E_RNA) where: Base-Base interactions energy: -413.428 where: short stacking energy: -156.497 Base-Backbone interact. energy: -0.005 local terms energy: -150.362311 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -547.602336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.602336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.111780 (E_RNA) where: Base-Base interactions energy: -403.740 where: short stacking energy: -147.132 Base-Backbone interact. energy: 1.608 local terms energy: -145.979781 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -42.474 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: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -541.185998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.185998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.612686 (E_RNA) where: Base-Base interactions energy: -396.130 where: short stacking energy: -144.732 Base-Backbone interact. energy: -0.204 local terms energy: -145.278037 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -41.982 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -488.182283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.182283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.781581 (E_RNA) where: Base-Base interactions energy: -358.172 where: short stacking energy: -130.947 Base-Backbone interact. energy: -1.151 local terms energy: -132.458972 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -33.998 Dist. restrs. and SS energy: 3.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -451.334116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.334116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.795656 (E_RNA) where: Base-Base interactions energy: -340.171 where: short stacking energy: -116.026 Base-Backbone interact. energy: -0.905 local terms energy: -112.719653 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -34.323 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -443.934888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.934888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.262576 (E_RNA) where: Base-Base interactions energy: -337.178 where: short stacking energy: -126.793 Base-Backbone interact. energy: 1.029 local terms energy: -116.113138 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -36.599 Dist. restrs. and SS energy: 8.328 (S_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: 59 Temperature: 0.900000 Total energy: -591.015908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.015908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.477649 (E_RNA) where: Base-Base interactions energy: -429.389 where: short stacking energy: -159.381 Base-Backbone interact. energy: -0.001 local terms energy: -162.086986 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -596.395144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.395144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.629464 (E_RNA) where: Base-Base interactions energy: -430.823 where: short stacking energy: -165.576 Base-Backbone interact. energy: -0.001 local terms energy: -165.804514 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -584.147768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.147768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.401095 (E_RNA) where: Base-Base interactions energy: -417.266 where: short stacking energy: -161.673 Base-Backbone interact. energy: -0.002 local terms energy: -172.407871 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -34.274 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -52.037 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.274 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -573.474689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.474689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.915557 (E_RNA) where: Base-Base interactions energy: -426.822 where: short stacking energy: -164.500 Base-Backbone interact. energy: -0.123 local terms energy: -146.970319 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -49.736 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: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -570.914703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.914703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.338146 (E_RNA) where: Base-Base interactions energy: -423.834 where: short stacking energy: -155.239 Base-Backbone interact. energy: -0.003 local terms energy: -149.014701 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.514 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -533.178074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.178074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.952846 (E_RNA) where: Base-Base interactions energy: -392.260 where: short stacking energy: -138.284 Base-Backbone interact. energy: -0.290 local terms energy: -141.920021 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -41.191 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -532.024176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.024176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.250490 (E_RNA) where: Base-Base interactions energy: -396.088 where: short stacking energy: -145.581 Base-Backbone interact. energy: 0.574 local terms energy: -136.736667 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -40.389 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -496.021913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.021913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.432205 (E_RNA) where: Base-Base interactions energy: -364.648 where: short stacking energy: -139.265 Base-Backbone interact. energy: 0.462 local terms energy: -136.468719 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -39.419 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.222 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -435.211524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.211524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.630634 (E_RNA) where: Base-Base interactions energy: -330.300 where: short stacking energy: -125.376 Base-Backbone interact. energy: -0.727 local terms energy: -110.908040 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -40.238 Dist. restrs. and SS energy: 6.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -429.280470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.280470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.332187 (E_RNA) where: Base-Base interactions energy: -322.642 where: short stacking energy: -114.778 Base-Backbone interact. energy: -1.670 local terms energy: -111.019766 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -31.407 Dist. restrs. and SS energy: 6.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -597.665542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.665542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.308962 (E_RNA) where: Base-Base interactions energy: -430.127 where: short stacking energy: -165.078 Base-Backbone interact. energy: -0.042 local terms energy: -168.140020 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -53.212 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: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -589.048754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.048754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.442733 (E_RNA) where: Base-Base interactions energy: -422.054 where: short stacking energy: -156.427 Base-Backbone interact. energy: -0.123 local terms energy: -167.265267 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -575.418916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.418916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.715384 (E_RNA) where: Base-Base interactions energy: -419.765 where: short stacking energy: -155.875 Base-Backbone interact. energy: -0.240 local terms energy: -155.709923 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -47.470 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: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -571.450112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.450112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.569849 (E_RNA) where: Base-Base interactions energy: -409.515 where: short stacking energy: -154.793 Base-Backbone interact. energy: -0.000 local terms energy: -163.257380 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -580.950861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.950861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.013569 (E_RNA) where: Base-Base interactions energy: -428.667 where: short stacking energy: -158.819 Base-Backbone interact. energy: -0.001 local terms energy: -152.413279 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -531.243505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.243505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.077739 (E_RNA) where: Base-Base interactions energy: -395.725 where: short stacking energy: -149.667 Base-Backbone interact. energy: 1.701 local terms energy: -140.054241 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -45.502 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -501.665268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.665268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.278835 (E_RNA) where: Base-Base interactions energy: -365.809 where: short stacking energy: -129.756 Base-Backbone interact. energy: 0.232 local terms energy: -139.301638 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -533.730929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.730929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.212913 (E_RNA) where: Base-Base interactions energy: -392.825 where: short stacking energy: -145.835 Base-Backbone interact. energy: -0.045 local terms energy: -141.343105 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -42.264 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -446.925009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.925009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.611543 (E_RNA) where: Base-Base interactions energy: -333.218 where: short stacking energy: -125.841 Base-Backbone interact. energy: 1.007 local terms energy: -121.400073 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -41.138 Dist. restrs. and SS energy: 6.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -440.385833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.385833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.242252 (E_RNA) where: Base-Base interactions energy: -314.998 where: short stacking energy: -120.359 Base-Backbone interact. energy: 0.315 local terms energy: -131.558968 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -33.359 Dist. restrs. and SS energy: 5.856 (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: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -597.885845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.885845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.046948 (E_RNA) where: Base-Base interactions energy: -427.909 where: short stacking energy: -164.209 Base-Backbone interact. energy: -0.009 local terms energy: -170.129755 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -587.270460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.270460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.583555 (E_RNA) where: Base-Base interactions energy: -427.080 where: short stacking energy: -161.917 Base-Backbone interact. energy: -0.001 local terms energy: -160.502808 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -50.514 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: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -576.297225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.297225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.817376 (E_RNA) where: Base-Base interactions energy: -425.658 where: short stacking energy: -163.753 Base-Backbone interact. energy: -0.042 local terms energy: -151.117911 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -49.202 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: 4, replica: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -575.745216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.745216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.215836 (E_RNA) where: Base-Base interactions energy: -416.654 where: short stacking energy: -161.598 Base-Backbone interact. energy: -0.004 local terms energy: -159.557850 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -51.768 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -570.662146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.662146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.131270 (E_RNA) where: Base-Base interactions energy: -413.429 where: short stacking energy: -158.157 Base-Backbone interact. energy: -0.165 local terms energy: -157.554882 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -513.492821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.492821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.864266 (E_RNA) where: Base-Base interactions energy: -363.956 where: short stacking energy: -136.134 Base-Backbone interact. energy: 4.474 local terms energy: -154.382499 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -40.919 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -523.471109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.471109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.798448 (E_RNA) where: Base-Base interactions energy: -394.385 where: short stacking energy: -141.151 Base-Backbone interact. energy: -0.988 local terms energy: -128.425823 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -39.140 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: 8, replica: 5 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -529.421306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.421306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.947984 (E_RNA) where: Base-Base interactions energy: -384.629 where: short stacking energy: -135.026 Base-Backbone interact. energy: 1.157 local terms energy: -147.322544 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -45.199 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -430.197216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.197216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.830610 (E_RNA) where: Base-Base interactions energy: -307.327 where: short stacking energy: -115.901 Base-Backbone interact. energy: -0.319 local terms energy: -133.513847 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -40.291 Dist. restrs. and SS energy: 10.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -444.104951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.104951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.180142 (E_RNA) where: Base-Base interactions energy: -326.594 where: short stacking energy: -116.614 Base-Backbone interact. energy: -1.785 local terms energy: -121.801265 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -35.955 Dist. restrs. and SS energy: 6.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -587.018917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.018917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.137420 (E_RNA) where: Base-Base interactions energy: -428.408 where: short stacking energy: -161.622 Base-Backbone interact. energy: -0.279 local terms energy: -158.450736 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -598.990995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.990995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.223624 (E_RNA) where: Base-Base interactions energy: -428.266 where: short stacking energy: -164.682 Base-Backbone interact. energy: -0.239 local terms energy: -170.719118 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -50.756 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: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -580.978606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.978606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.156928 (E_RNA) where: Base-Base interactions energy: -421.600 where: short stacking energy: -159.153 Base-Backbone interact. energy: -0.044 local terms energy: -159.773198 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -575.192352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.192352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.248187 (E_RNA) where: Base-Base interactions energy: -416.557 where: short stacking energy: -154.033 Base-Backbone interact. energy: -0.000 local terms energy: -158.691146 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -566.693295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.693295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.008230 (E_RNA) where: Base-Base interactions energy: -407.515 where: short stacking energy: -155.616 Base-Backbone interact. energy: -0.001 local terms energy: -160.519449 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -525.463529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.463529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.920433 (E_RNA) where: Base-Base interactions energy: -387.739 where: short stacking energy: -147.425 Base-Backbone interact. energy: 1.829 local terms energy: -140.010594 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -527.939775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.939775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.364210 (E_RNA) where: Base-Base interactions energy: -384.765 where: short stacking energy: -136.583 Base-Backbone interact. energy: -0.581 local terms energy: -143.018032 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -45.140 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -534.106764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.106764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.358487 (E_RNA) where: Base-Base interactions energy: -399.206 where: short stacking energy: -144.029 Base-Backbone interact. energy: -0.487 local terms energy: -136.474024 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -42.103 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.808 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -440.240212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.240212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.452337 (E_RNA) where: Base-Base interactions energy: -330.514 where: short stacking energy: -120.510 Base-Backbone interact. energy: -0.819 local terms energy: -119.119982 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -38.682 Dist. restrs. and SS energy: 10.212 (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: 62 Temperature: 1.350000 Total energy: -422.491609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.491609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.252928 (E_RNA) where: Base-Base interactions energy: -310.531 where: short stacking energy: -105.787 Base-Backbone interact. energy: -0.420 local terms energy: -115.302009 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -30.689 Dist. restrs. and SS energy: 3.761 (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: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -600.013518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.013518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.259140 (E_RNA) where: Base-Base interactions energy: -436.952 where: short stacking energy: -170.815 Base-Backbone interact. energy: -0.001 local terms energy: -163.306553 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -51.291 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: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -596.902785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.902785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.369694 (E_RNA) where: Base-Base interactions energy: -429.636 where: short stacking energy: -162.750 Base-Backbone interact. energy: -0.001 local terms energy: -167.732894 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -49.123 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: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -583.988940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.988940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.207139 (E_RNA) where: Base-Base interactions energy: -428.939 where: short stacking energy: -164.170 Base-Backbone interact. energy: -0.004 local terms energy: -155.264314 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -575.726728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.726728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.868956 (E_RNA) where: Base-Base interactions energy: -422.871 where: short stacking energy: -159.822 Base-Backbone interact. energy: -0.003 local terms energy: -152.995321 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -576.971533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.971533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.173555 (E_RNA) where: Base-Base interactions energy: -417.118 where: short stacking energy: -160.261 Base-Backbone interact. energy: -0.000 local terms energy: -160.055488 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -520.225080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.225080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.530662 (E_RNA) where: Base-Base interactions energy: -373.698 where: short stacking energy: -137.217 Base-Backbone interact. energy: 0.594 local terms energy: -147.426367 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -40.796 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -515.042620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.042620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.670892 (E_RNA) where: Base-Base interactions energy: -375.716 where: short stacking energy: -133.895 Base-Backbone interact. energy: -0.258 local terms energy: -139.696755 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -44.936 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: 8, replica: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -526.374511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.374511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.756403 (E_RNA) where: Base-Base interactions energy: -390.592 where: short stacking energy: -144.317 Base-Backbone interact. energy: -0.344 local terms energy: -135.820646 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -42.364 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -458.332429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.332429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.626038 (E_RNA) where: Base-Base interactions energy: -342.748 where: short stacking energy: -129.622 Base-Backbone interact. energy: 0.849 local terms energy: -122.727437 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -35.564 Dist. restrs. and SS energy: 6.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -407.899303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.899303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.315311 (E_RNA) where: Base-Base interactions energy: -294.389 where: short stacking energy: -104.212 Base-Backbone interact. energy: -0.765 local terms energy: -118.161341 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -30.291 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: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -599.344612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.344612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.660335 (E_RNA) where: Base-Base interactions energy: -431.878 where: short stacking energy: -164.052 Base-Backbone interact. energy: -0.157 local terms energy: -167.625310 where: bonds (distance) C4'-P energy: -32.375 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -50.670 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: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -588.054102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.054102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.352854 (E_RNA) where: Base-Base interactions energy: -422.101 where: short stacking energy: -159.664 Base-Backbone interact. energy: -0.003 local terms energy: -166.248748 where: bonds (distance) C4'-P energy: -32.366 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -581.872138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.872138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.212895 (E_RNA) where: Base-Base interactions energy: -423.591 where: short stacking energy: -161.794 Base-Backbone interact. energy: -0.416 local terms energy: -158.205596 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -49.876 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: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -588.300512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.300512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.489385 (E_RNA) where: Base-Base interactions energy: -422.614 where: short stacking energy: -165.860 Base-Backbone interact. energy: 0.110 local terms energy: -166.915315 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -576.521750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.521750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.670206 (E_RNA) where: Base-Base interactions energy: -417.037 where: short stacking energy: -155.641 Base-Backbone interact. energy: -0.000 local terms energy: -159.676738 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -516.965776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.965776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.818899 (E_RNA) where: Base-Base interactions energy: -376.685 where: short stacking energy: -138.782 Base-Backbone interact. energy: 1.566 local terms energy: -142.700359 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -38.951 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: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -547.715133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.715133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.213101 (E_RNA) where: Base-Base interactions energy: -396.942 where: short stacking energy: -148.895 Base-Backbone interact. energy: -0.166 local terms energy: -151.441061 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -511.675161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.675161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.959520 (E_RNA) where: Base-Base interactions energy: -371.633 where: short stacking energy: -132.498 Base-Backbone interact. energy: 0.375 local terms energy: -140.701556 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -43.584 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -426.690922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.690922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.619573 (E_RNA) where: Base-Base interactions energy: -304.767 where: short stacking energy: -116.103 Base-Backbone interact. energy: -1.048 local terms energy: -129.804807 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -35.139 Dist. restrs. and SS energy: 8.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -408.387417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.387417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.998460 (E_RNA) where: Base-Base interactions energy: -303.841 where: short stacking energy: -109.428 Base-Backbone interact. energy: -1.624 local terms energy: -111.532855 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -31.124 Dist. restrs. and SS energy: 8.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -593.543334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.543334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.037056 (E_RNA) where: Base-Base interactions energy: -429.904 where: short stacking energy: -167.704 Base-Backbone interact. energy: -0.588 local terms energy: -163.544597 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -50.574 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: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -590.374241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.374241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.855584 (E_RNA) where: Base-Base interactions energy: -425.506 where: short stacking energy: -166.561 Base-Backbone interact. energy: -0.002 local terms energy: -165.347510 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -49.550 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: 3, replica: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -586.211461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.211461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.680161 (E_RNA) where: Base-Base interactions energy: -424.417 where: short stacking energy: -161.033 Base-Backbone interact. energy: -0.018 local terms energy: -162.244512 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -587.501087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.501087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.604357 (E_RNA) where: Base-Base interactions energy: -424.447 where: short stacking energy: -163.690 Base-Backbone interact. energy: -0.000 local terms energy: -163.157034 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -557.730652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.730652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.998943 (E_RNA) where: Base-Base interactions energy: -416.766 where: short stacking energy: -154.346 Base-Backbone interact. energy: -0.005 local terms energy: -141.227514 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -44.451 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -554.481953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.481953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.792948 (E_RNA) where: Base-Base interactions energy: -402.354 where: short stacking energy: -150.167 Base-Backbone interact. energy: -0.005 local terms energy: -153.671074 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -44.301 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -512.300787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.300787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.599998 (E_RNA) where: Base-Base interactions energy: -378.906 where: short stacking energy: -138.565 Base-Backbone interact. energy: 2.421 local terms energy: -139.120244 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.005 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -518.783519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.783519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.464183 (E_RNA) where: Base-Base interactions energy: -387.945 where: short stacking energy: -140.028 Base-Backbone interact. energy: -1.391 local terms energy: -130.127598 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -44.478 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: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -423.376816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.376816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.724238 (E_RNA) where: Base-Base interactions energy: -304.474 where: short stacking energy: -102.091 Base-Backbone interact. energy: -1.155 local terms energy: -120.095709 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -31.815 Dist. restrs. and SS energy: 2.347 (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: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -413.004071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.004071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.725466 (E_RNA) where: Base-Base interactions energy: -309.899 where: short stacking energy: -112.876 Base-Backbone interact. energy: -0.687 local terms energy: -106.138714 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -29.691 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: 1, replica: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -598.334222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.334222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.547946 (E_RNA) where: Base-Base interactions energy: -430.717 where: short stacking energy: -162.955 Base-Backbone interact. energy: -0.575 local terms energy: -167.255367 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -52.386 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -590.177256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.177256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.257909 (E_RNA) where: Base-Base interactions energy: -430.198 where: short stacking energy: -164.482 Base-Backbone interact. energy: -0.239 local terms energy: -159.821321 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -586.040537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.040537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.092563 (E_RNA) where: Base-Base interactions energy: -435.748 where: short stacking energy: -166.258 Base-Backbone interact. energy: -0.002 local terms energy: -150.861460 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -572.496875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.496875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.603267 (E_RNA) where: Base-Base interactions energy: -417.782 where: short stacking energy: -158.857 Base-Backbone interact. energy: -0.001 local terms energy: -154.820765 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -51.316 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: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -566.764666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.764666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.871672 (E_RNA) where: Base-Base interactions energy: -422.550 where: short stacking energy: -158.306 Base-Backbone interact. energy: -0.006 local terms energy: -144.445577 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -568.892348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.892348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.155875 (E_RNA) where: Base-Base interactions energy: -410.338 where: short stacking energy: -158.213 Base-Backbone interact. energy: -0.001 local terms energy: -159.536493 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -533.690230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.690230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.431974 (E_RNA) where: Base-Base interactions energy: -382.560 where: short stacking energy: -136.609 Base-Backbone interact. energy: -1.115 local terms energy: -150.757336 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -498.089814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.089814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.837003 (E_RNA) where: Base-Base interactions energy: -374.306 where: short stacking energy: -126.421 Base-Backbone interact. energy: -0.946 local terms energy: -124.821225 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -418.659921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.659921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.827521 (E_RNA) where: Base-Base interactions energy: -326.520 where: short stacking energy: -126.309 Base-Backbone interact. energy: -1.320 local terms energy: -99.987198 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -33.837 Dist. restrs. and SS energy: 9.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -368.144050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.144050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.860224 (E_RNA) where: Base-Base interactions energy: -264.543 where: short stacking energy: -93.247 Base-Backbone interact. energy: -0.341 local terms energy: -111.975981 where: bonds (distance) C4'-P energy: -12.714 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -31.738 Dist. restrs. and SS energy: 8.716 (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: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -607.333558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.333558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.636580 (E_RNA) where: Base-Base interactions energy: -436.751 where: short stacking energy: -166.649 Base-Backbone interact. energy: -0.000 local terms energy: -171.361432 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -52.742 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -595.955788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.955788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.043453 (E_RNA) where: Base-Base interactions energy: -431.505 where: short stacking energy: -166.195 Base-Backbone interact. energy: -0.042 local terms energy: -164.922981 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -581.568789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.568789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.856579 (E_RNA) where: Base-Base interactions energy: -427.751 where: short stacking energy: -163.158 Base-Backbone interact. energy: -0.002 local terms energy: -154.103450 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -51.455 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: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -577.514267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.514267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.836821 (E_RNA) where: Base-Base interactions energy: -423.917 where: short stacking energy: -159.804 Base-Backbone interact. energy: -0.002 local terms energy: -153.918332 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -49.429 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: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -573.687033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.687033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.812285 (E_RNA) where: Base-Base interactions energy: -421.925 where: short stacking energy: -162.156 Base-Backbone interact. energy: -0.003 local terms energy: -151.884719 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -550.269485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.269485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.413675 (E_RNA) where: Base-Base interactions energy: -403.230 where: short stacking energy: -144.619 Base-Backbone interact. energy: -0.727 local terms energy: -146.456732 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -43.493 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -549.875192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.875192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.105035 (E_RNA) where: Base-Base interactions energy: -401.023 where: short stacking energy: -155.207 Base-Backbone interact. energy: -0.003 local terms energy: -150.571637 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -507.293796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.293796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.021774 (E_RNA) where: Base-Base interactions energy: -370.641 where: short stacking energy: -132.301 Base-Backbone interact. energy: 2.748 local terms energy: -140.926762 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -40.599 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -398.095142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.095142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.535545 (E_RNA) where: Base-Base interactions energy: -294.141 where: short stacking energy: -116.169 Base-Backbone interact. energy: -0.972 local terms energy: -112.422584 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -30.996 Dist. restrs. and SS energy: 9.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -375.009578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.009578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.396604 (E_RNA) where: Base-Base interactions energy: -278.542 where: short stacking energy: -110.846 Base-Backbone interact. energy: -0.422 local terms energy: -110.432476 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -36.686 Dist. restrs. and SS energy: 14.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -599.379183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.379183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.695436 (E_RNA) where: Base-Base interactions energy: -436.643 where: short stacking energy: -167.930 Base-Backbone interact. energy: -0.001 local terms energy: -163.051016 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -52.430 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: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -599.550322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.550322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.766704 (E_RNA) where: Base-Base interactions energy: -441.021 where: short stacking energy: -169.709 Base-Backbone interact. energy: -0.001 local terms energy: -158.802913 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.216 (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: 68 Temperature: 1.000000 Total energy: -589.086695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.086695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.434842 (E_RNA) where: Base-Base interactions energy: -430.172 where: short stacking energy: -166.387 Base-Backbone interact. energy: -0.052 local terms energy: -159.211168 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -575.272446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.272446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.591905 (E_RNA) where: Base-Base interactions energy: -422.662 where: short stacking energy: -161.796 Base-Backbone interact. energy: -0.005 local terms energy: -152.925006 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -49.658 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: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -576.269041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.269041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.346394 (E_RNA) where: Base-Base interactions energy: -416.637 where: short stacking energy: -157.631 Base-Backbone interact. energy: -0.000 local terms energy: -159.709359 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -52.282 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: 6, replica: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -526.676143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.676143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.924866 (E_RNA) where: Base-Base interactions energy: -391.119 where: short stacking energy: -143.076 Base-Backbone interact. energy: -0.466 local terms energy: -135.340698 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -43.170 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: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -546.837347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.837347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.113453 (E_RNA) where: Base-Base interactions energy: -394.867 where: short stacking energy: -149.529 Base-Backbone interact. energy: -0.002 local terms energy: -152.244214 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -46.959 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -490.616740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.616740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.257400 (E_RNA) where: Base-Base interactions energy: -365.078 where: short stacking energy: -137.447 Base-Backbone interact. energy: 0.740 local terms energy: -130.941334 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -38.045 Dist. restrs. and SS energy: 4.641 (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: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -407.105656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.105656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.166440 (E_RNA) where: Base-Base interactions energy: -298.347 where: short stacking energy: -101.618 Base-Backbone interact. energy: -0.766 local terms energy: -113.053455 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -30.914 Dist. restrs. and SS energy: 5.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -402.283841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.283841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.486025 (E_RNA) where: Base-Base interactions energy: -304.530 where: short stacking energy: -116.637 Base-Backbone interact. energy: -0.850 local terms energy: -111.106342 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -32.924 Dist. restrs. and SS energy: 14.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -600.071854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.071854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.078003 (E_RNA) where: Base-Base interactions energy: -434.034 where: short stacking energy: -165.807 Base-Backbone interact. energy: -0.001 local terms energy: -166.043042 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -49.600 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: 2, replica: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -592.046035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.046035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.117270 (E_RNA) where: Base-Base interactions energy: -425.575 where: short stacking energy: -163.735 Base-Backbone interact. energy: -0.212 local terms energy: -166.499785 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -582.674658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.674658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.281843 (E_RNA) where: Base-Base interactions energy: -425.994 where: short stacking energy: -165.420 Base-Backbone interact. energy: -0.000 local terms energy: -157.287465 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -49.274 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: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -576.023155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.023155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.301061 (E_RNA) where: Base-Base interactions energy: -417.017 where: short stacking energy: -155.126 Base-Backbone interact. energy: -0.281 local terms energy: -159.002904 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -575.514198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.514198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.647847 (E_RNA) where: Base-Base interactions energy: -424.962 where: short stacking energy: -160.637 Base-Backbone interact. energy: -0.004 local terms energy: -150.682098 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -548.969384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.969384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.585618 (E_RNA) where: Base-Base interactions energy: -412.014 where: short stacking energy: -153.429 Base-Backbone interact. energy: -0.004 local terms energy: -137.567738 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -522.510199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.510199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.150705 (E_RNA) where: Base-Base interactions energy: -387.602 where: short stacking energy: -140.906 Base-Backbone interact. energy: -0.440 local terms energy: -135.108643 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -45.004 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: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -500.117869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.117869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.727775 (E_RNA) where: Base-Base interactions energy: -366.338 where: short stacking energy: -131.502 Base-Backbone interact. energy: 0.887 local terms energy: -136.276947 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -38.080 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -443.159956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.159956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.347264 (E_RNA) where: Base-Base interactions energy: -326.009 where: short stacking energy: -115.718 Base-Backbone interact. energy: -0.235 local terms energy: -119.102923 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -36.235 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: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -399.218696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.218696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.380095 (E_RNA) where: Base-Base interactions energy: -300.014 where: short stacking energy: -104.927 Base-Backbone interact. energy: -1.392 local terms energy: -103.974050 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -30.530 Dist. restrs. and SS energy: 6.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -593.649148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.649148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.767175 (E_RNA) where: Base-Base interactions energy: -429.038 where: short stacking energy: -163.947 Base-Backbone interact. energy: -0.007 local terms energy: -164.722212 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -595.319874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.319874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.628975 (E_RNA) where: Base-Base interactions energy: -437.272 where: short stacking energy: -167.489 Base-Backbone interact. energy: -0.001 local terms energy: -158.356677 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -51.445 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: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -585.158982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.158982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.479912 (E_RNA) where: Base-Base interactions energy: -420.536 where: short stacking energy: -156.145 Base-Backbone interact. energy: -0.001 local terms energy: -164.942967 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -583.420711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.420711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.675579 (E_RNA) where: Base-Base interactions energy: -424.710 where: short stacking energy: -158.033 Base-Backbone interact. energy: -0.001 local terms energy: -158.964270 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -561.094491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.094491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.553561 (E_RNA) where: Base-Base interactions energy: -412.432 where: short stacking energy: -155.823 Base-Backbone interact. energy: -0.001 local terms energy: -149.120596 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -49.126 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: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -553.996961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.996961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.268724 (E_RNA) where: Base-Base interactions energy: -407.062 where: short stacking energy: -156.174 Base-Backbone interact. energy: -0.002 local terms energy: -147.204454 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -46.445 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: 7, replica: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -533.214868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.214868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.398188 (E_RNA) where: Base-Base interactions energy: -395.847 where: short stacking energy: -143.015 Base-Backbone interact. energy: -0.543 local terms energy: -137.008297 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -44.043 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -491.225357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.225357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.428321 (E_RNA) where: Base-Base interactions energy: -357.343 where: short stacking energy: -125.173 Base-Backbone interact. energy: -0.013 local terms energy: -138.072049 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -35.849 Dist. restrs. and SS energy: 4.203 (S_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: 70 Temperature: 1.300000 Total energy: -445.109900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.109900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.124000 (E_RNA) where: Base-Base interactions energy: -328.429 where: short stacking energy: -113.212 Base-Backbone interact. energy: -0.448 local terms energy: -119.247006 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -34.514 Dist. restrs. and SS energy: 3.014 (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: 70 Temperature: 1.350000 Total energy: -394.097902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.097902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.793480 (E_RNA) where: Base-Base interactions energy: -292.376 where: short stacking energy: -113.186 Base-Backbone interact. energy: -0.873 local terms energy: -109.544515 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -28.833 Dist. restrs. and SS energy: 8.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -599.755109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.755109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.253007 (E_RNA) where: Base-Base interactions energy: -433.910 where: short stacking energy: -169.990 Base-Backbone interact. energy: -0.280 local terms energy: -166.063357 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -51.055 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: 2, replica: 3 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -595.279385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.279385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.531936 (E_RNA) where: Base-Base interactions energy: -431.313 where: short stacking energy: -163.054 Base-Backbone interact. energy: -0.001 local terms energy: -164.217951 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -51.752 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -586.209866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.209866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.428507 (E_RNA) where: Base-Base interactions energy: -425.968 where: short stacking energy: -164.980 Base-Backbone interact. energy: -0.123 local terms energy: -160.337345 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -49.569 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: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -569.841181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.841181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.423446 (E_RNA) where: Base-Base interactions energy: -415.813 where: short stacking energy: -157.451 Base-Backbone interact. energy: -0.003 local terms energy: -154.608091 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -50.459 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: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -568.327448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.327448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.690072 (E_RNA) where: Base-Base interactions energy: -414.301 where: short stacking energy: -161.702 Base-Backbone interact. energy: -0.002 local terms energy: -154.387062 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -563.757482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.757482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.377953 (E_RNA) where: Base-Base interactions energy: -418.213 where: short stacking energy: -160.887 Base-Backbone interact. energy: -0.000 local terms energy: -146.164795 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -49.986 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: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -535.159127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.159127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.526643 (E_RNA) where: Base-Base interactions energy: -400.046 where: short stacking energy: -146.429 Base-Backbone interact. energy: 0.161 local terms energy: -135.642116 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -41.872 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: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -498.222373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.222373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.417592 (E_RNA) where: Base-Base interactions energy: -372.548 where: short stacking energy: -138.680 Base-Backbone interact. energy: -0.467 local terms energy: -128.858537 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 3.195 (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: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -455.627361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.627361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.135246 (E_RNA) where: Base-Base interactions energy: -338.655 where: short stacking energy: -124.750 Base-Backbone interact. energy: -0.026 local terms energy: -128.454683 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 11.508 (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: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -400.851901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.851901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.618328 (E_RNA) where: Base-Base interactions energy: -295.248 where: short stacking energy: -98.867 Base-Backbone interact. energy: -1.416 local terms energy: -112.954682 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -29.509 Dist. restrs. and SS energy: 8.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -599.937941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.937941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.072198 (E_RNA) where: Base-Base interactions energy: -435.712 where: short stacking energy: -164.771 Base-Backbone interact. energy: -0.001 local terms energy: -164.358419 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -49.710 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: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -603.057615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.057615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.180840 (E_RNA) where: Base-Base interactions energy: -434.710 where: short stacking energy: -168.252 Base-Backbone interact. energy: -0.001 local terms energy: -168.566535 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -587.715980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.715980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.273994 (E_RNA) where: Base-Base interactions energy: -429.443 where: short stacking energy: -168.952 Base-Backbone interact. energy: -0.004 local terms energy: -158.826716 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -576.735705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.735705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.008052 (E_RNA) where: Base-Base interactions energy: -412.365 where: short stacking energy: -154.587 Base-Backbone interact. energy: 0.400 local terms energy: -165.071936 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -583.214614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.214614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.395335 (E_RNA) where: Base-Base interactions energy: -423.996 where: short stacking energy: -162.342 Base-Backbone interact. energy: -0.001 local terms energy: -159.397737 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -48.223 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: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -564.608945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.608945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.828311 (E_RNA) where: Base-Base interactions energy: -405.909 where: short stacking energy: -151.246 Base-Backbone interact. energy: -0.017 local terms energy: -159.100025 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -522.719979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.719979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.264616 (E_RNA) where: Base-Base interactions energy: -393.079 where: short stacking energy: -146.281 Base-Backbone interact. energy: -0.547 local terms energy: -129.638178 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -14.361 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -45.313 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: 72 Temperature: 1.250000 Total energy: -504.300703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.300703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.700209 (E_RNA) where: Base-Base interactions energy: -378.624 where: short stacking energy: -139.818 Base-Backbone interact. energy: 3.198 local terms energy: -131.274798 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -37.711 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: 9, replica: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -454.723918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.723918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.817032 (E_RNA) where: Base-Base interactions energy: -341.064 where: short stacking energy: -124.759 Base-Backbone interact. energy: -1.239 local terms energy: -115.513410 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -383.461731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.461731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.911428 (E_RNA) where: Base-Base interactions energy: -283.568 where: short stacking energy: -105.248 Base-Backbone interact. energy: -1.449 local terms energy: -111.894950 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -26.157 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: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -603.200536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.200536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.703548 (E_RNA) where: Base-Base interactions energy: -435.557 where: short stacking energy: -169.782 Base-Backbone interact. energy: -0.000 local terms energy: -168.146286 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -51.383 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: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -591.605662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.605662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.145479 (E_RNA) where: Base-Base interactions energy: -416.906 where: short stacking energy: -160.458 Base-Backbone interact. energy: -0.001 local terms energy: -175.238838 where: bonds (distance) C4'-P energy: -34.228 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -51.039 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: 3, replica: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -586.860563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.860563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.940093 (E_RNA) where: Base-Base interactions energy: -428.276 where: short stacking energy: -163.348 Base-Backbone interact. energy: -0.001 local terms energy: -158.663040 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -578.658540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.658540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.706277 (E_RNA) where: Base-Base interactions energy: -416.980 where: short stacking energy: -158.288 Base-Backbone interact. energy: -0.001 local terms energy: -161.726064 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -570.053484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.053484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.318636 (E_RNA) where: Base-Base interactions energy: -417.443 where: short stacking energy: -157.194 Base-Backbone interact. energy: -0.001 local terms energy: -152.874641 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -51.516 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: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -534.929994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.929994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.313188 (E_RNA) where: Base-Base interactions energy: -393.236 where: short stacking energy: -146.439 Base-Backbone interact. energy: -0.104 local terms energy: -141.972828 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -45.781 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -572.845968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.845968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.169568 (E_RNA) where: Base-Base interactions energy: -421.337 where: short stacking energy: -155.137 Base-Backbone interact. energy: -0.003 local terms energy: -151.851211 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -492.586647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.586647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.444443 (E_RNA) where: Base-Base interactions energy: -362.947 where: short stacking energy: -130.960 Base-Backbone interact. energy: -0.766 local terms energy: -132.731698 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -35.156 Dist. restrs. and SS energy: 3.858 (S_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: 73 Temperature: 1.300000 Total energy: -460.820235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.820235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.070689 (E_RNA) where: Base-Base interactions energy: -350.378 where: short stacking energy: -127.349 Base-Backbone interact. energy: -0.629 local terms energy: -117.003837 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -39.046 Dist. restrs. and SS energy: 5.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.941 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -344.215049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.215049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.370068 (E_RNA) where: Base-Base interactions energy: -263.985 where: short stacking energy: -96.957 Base-Backbone interact. energy: 1.419 local terms energy: -99.803539 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -10.424 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -21.775 Dist. restrs. and SS energy: 18.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -601.472171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.472171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.656387 (E_RNA) where: Base-Base interactions energy: -430.853 where: short stacking energy: -158.775 Base-Backbone interact. energy: -0.028 local terms energy: -170.775940 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -52.339 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -587.242849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.242849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.602846 (E_RNA) where: Base-Base interactions energy: -431.797 where: short stacking energy: -168.736 Base-Backbone interact. energy: -0.000 local terms energy: -155.805317 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -590.230309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.230309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.366451 (E_RNA) where: Base-Base interactions energy: -424.717 where: short stacking energy: -159.156 Base-Backbone interact. energy: -0.000 local terms energy: -165.648898 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -581.128547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.128547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.341421 (E_RNA) where: Base-Base interactions energy: -420.363 where: short stacking energy: -163.179 Base-Backbone interact. energy: -0.280 local terms energy: -160.699198 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -572.628899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.628899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.816208 (E_RNA) where: Base-Base interactions energy: -419.841 where: short stacking energy: -157.630 Base-Backbone interact. energy: -0.079 local terms energy: -152.896237 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -531.794507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.794507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.570721 (E_RNA) where: Base-Base interactions energy: -394.416 where: short stacking energy: -143.365 Base-Backbone interact. energy: 1.908 local terms energy: -140.062273 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -43.657 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -554.435255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.435255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.937093 (E_RNA) where: Base-Base interactions energy: -409.891 where: short stacking energy: -156.772 Base-Backbone interact. energy: -0.063 local terms energy: -144.983351 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -49.036 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: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -479.371264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.371264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.177681 (E_RNA) where: Base-Base interactions energy: -351.064 where: short stacking energy: -125.260 Base-Backbone interact. energy: 0.433 local terms energy: -134.546922 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -38.683 Dist. restrs. and SS energy: 5.806 (S_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: 74 Temperature: 1.300000 Total energy: -456.332220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.332220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.524848 (E_RNA) where: Base-Base interactions energy: -333.906 where: short stacking energy: -123.842 Base-Backbone interact. energy: -2.238 local terms energy: -124.380961 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -36.529 Dist. restrs. and SS energy: 4.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -321.569128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.569128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.708825 (E_RNA) where: Base-Base interactions energy: -237.655 where: short stacking energy: -82.974 Base-Backbone interact. energy: 2.454 local terms energy: -99.507503 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -22.576 Dist. restrs. and SS energy: 13.140 (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: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -601.965806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.965806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.978763 (E_RNA) where: Base-Base interactions energy: -432.304 where: short stacking energy: -165.059 Base-Backbone interact. energy: -0.001 local terms energy: -169.673274 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -30.547 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -584.786947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.786947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.095832 (E_RNA) where: Base-Base interactions energy: -427.140 where: short stacking energy: -164.658 Base-Backbone interact. energy: 1.569 local terms energy: -159.524314 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -51.182 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: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -585.136685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.136685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.360911 (E_RNA) where: Base-Base interactions energy: -429.799 where: short stacking energy: -163.915 Base-Backbone interact. energy: -0.001 local terms energy: -155.561640 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -574.177563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.177563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.657144 (E_RNA) where: Base-Base interactions energy: -422.905 where: short stacking energy: -162.478 Base-Backbone interact. energy: -0.001 local terms energy: -151.750651 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -569.186623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.186623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.588757 (E_RNA) where: Base-Base interactions energy: -421.752 where: short stacking energy: -161.222 Base-Backbone interact. energy: -0.011 local terms energy: -147.826032 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -46.650 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: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -569.119425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.119425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.371515 (E_RNA) where: Base-Base interactions energy: -417.997 where: short stacking energy: -153.876 Base-Backbone interact. energy: -0.001 local terms energy: -151.373024 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -526.961139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.961139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.176019 (E_RNA) where: Base-Base interactions energy: -397.826 where: short stacking energy: -144.230 Base-Backbone interact. energy: 0.416 local terms energy: -129.765795 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -44.038 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: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -456.011668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.011668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.098035 (E_RNA) where: Base-Base interactions energy: -333.153 where: short stacking energy: -125.774 Base-Backbone interact. energy: -0.931 local terms energy: -126.014503 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -32.381 Dist. restrs. and SS energy: 4.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -478.049146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.049146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.680395 (E_RNA) where: Base-Base interactions energy: -348.697 where: short stacking energy: -134.827 Base-Backbone interact. energy: 3.322 local terms energy: -135.305243 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -42.252 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -391.735270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.735270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.785175 (E_RNA) where: Base-Base interactions energy: -283.634 where: short stacking energy: -101.340 Base-Backbone interact. energy: -0.214 local terms energy: -112.936994 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -30.482 Dist. restrs. and SS energy: 5.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -597.764073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.764073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.914726 (E_RNA) where: Base-Base interactions energy: -435.082 where: short stacking energy: -164.632 Base-Backbone interact. energy: -0.001 local terms energy: -162.832059 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -49.985 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: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -595.584448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.584448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.747285 (E_RNA) where: Base-Base interactions energy: -433.727 where: short stacking energy: -164.491 Base-Backbone interact. energy: -0.001 local terms energy: -162.019082 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -49.387 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: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -578.408852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.408852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.556699 (E_RNA) where: Base-Base interactions energy: -419.651 where: short stacking energy: -156.247 Base-Backbone interact. energy: -0.004 local terms energy: -158.901496 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -50.646 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: 76 Temperature: 1.050000 Total energy: -579.287426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.287426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.396724 (E_RNA) where: Base-Base interactions energy: -426.858 where: short stacking energy: -165.520 Base-Backbone interact. energy: -0.254 local terms energy: -152.284604 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -573.409723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.409723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.815540 (E_RNA) where: Base-Base interactions energy: -413.357 where: short stacking energy: -157.628 Base-Backbone interact. energy: -0.001 local terms energy: -160.457754 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -52.401 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -570.696157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.696157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.033035 (E_RNA) where: Base-Base interactions energy: -415.005 where: short stacking energy: -161.932 Base-Backbone interact. energy: -0.001 local terms energy: -156.026410 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -520.098980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.098980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.823318 (E_RNA) where: Base-Base interactions energy: -382.764 where: short stacking energy: -137.437 Base-Backbone interact. energy: -0.968 local terms energy: -138.949840 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -41.289 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.859 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -460.083722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.083722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.590889 (E_RNA) where: Base-Base interactions energy: -340.480 where: short stacking energy: -123.195 Base-Backbone interact. energy: -0.842 local terms energy: -126.268925 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: 7.507 (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: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -441.228405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.228405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.581305 (E_RNA) where: Base-Base interactions energy: -333.152 where: short stacking energy: -127.120 Base-Backbone interact. energy: 0.111 local terms energy: -114.540554 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: 6.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -467.724417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.724417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.196862 (E_RNA) where: Base-Base interactions energy: -343.565 where: short stacking energy: -124.763 Base-Backbone interact. energy: -0.730 local terms energy: -124.902171 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -34.239 Dist. restrs. and SS energy: 1.472 (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: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -598.076092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.076092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.166768 (E_RNA) where: Base-Base interactions energy: -431.592 where: short stacking energy: -166.543 Base-Backbone interact. energy: -0.001 local terms energy: -166.574274 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -50.021 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: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -587.032384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.032384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.105414 (E_RNA) where: Base-Base interactions energy: -428.503 where: short stacking energy: -159.402 Base-Backbone interact. energy: -0.001 local terms energy: -159.331797 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -580.305510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.305510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.445726 (E_RNA) where: Base-Base interactions energy: -427.146 where: short stacking energy: -164.471 Base-Backbone interact. energy: -0.001 local terms energy: -153.298747 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -52.725 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -580.447260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.447260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.908638 (E_RNA) where: Base-Base interactions energy: -421.028 where: short stacking energy: -162.834 Base-Backbone interact. energy: -0.002 local terms energy: -159.924340 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -571.083777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.083777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.304892 (E_RNA) where: Base-Base interactions energy: -420.688 where: short stacking energy: -163.002 Base-Backbone interact. energy: 0.448 local terms energy: -151.065093 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -49.368 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: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -570.978414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.978414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.248149 (E_RNA) where: Base-Base interactions energy: -415.056 where: short stacking energy: -162.302 Base-Backbone interact. energy: -0.001 local terms energy: -158.755631 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.564 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -507.533351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.533351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.806843 (E_RNA) where: Base-Base interactions energy: -366.456 where: short stacking energy: -133.704 Base-Backbone interact. energy: -0.514 local terms energy: -140.836141 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -44.356 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -473.230058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.230058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.135004 (E_RNA) where: Base-Base interactions energy: -359.524 where: short stacking energy: -132.417 Base-Backbone interact. energy: -1.508 local terms energy: -121.103452 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -38.091 Dist. restrs. and SS energy: 8.905 (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: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -465.448701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.448701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.726569 (E_RNA) where: Base-Base interactions energy: -344.921 where: short stacking energy: -128.264 Base-Backbone interact. energy: -0.767 local terms energy: -124.038852 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -40.357 Dist. restrs. and SS energy: 4.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -482.406525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.406525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.519461 (E_RNA) where: Base-Base interactions energy: -349.403 where: short stacking energy: -129.467 Base-Backbone interact. energy: 0.536 local terms energy: -136.221151 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -39.808 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -595.622398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.622398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.863560 (E_RNA) where: Base-Base interactions energy: -434.582 where: short stacking energy: -167.067 Base-Backbone interact. energy: -0.006 local terms energy: -161.276048 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -36.472 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -45.575 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: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -590.136416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.136416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.471415 (E_RNA) where: Base-Base interactions energy: -435.304 where: short stacking energy: -166.008 Base-Backbone interact. energy: -0.001 local terms energy: -155.165923 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -50.820 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: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -593.642526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.642526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.878999 (E_RNA) where: Base-Base interactions energy: -428.147 where: short stacking energy: -162.642 Base-Backbone interact. energy: -0.005 local terms energy: -165.727446 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -575.618270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.618270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.911257 (E_RNA) where: Base-Base interactions energy: -431.939 where: short stacking energy: -168.244 Base-Backbone interact. energy: -0.001 local terms energy: -143.971676 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -50.331 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: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -569.502141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.502141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.779888 (E_RNA) where: Base-Base interactions energy: -416.252 where: short stacking energy: -153.074 Base-Backbone interact. energy: -0.003 local terms energy: -153.525304 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -563.803094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.803094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.235339 (E_RNA) where: Base-Base interactions energy: -409.483 where: short stacking energy: -156.729 Base-Backbone interact. energy: -0.239 local terms energy: -154.512660 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -46.565 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: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -531.094158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.094158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.300856 (E_RNA) where: Base-Base interactions energy: -388.099 where: short stacking energy: -138.468 Base-Backbone interact. energy: -0.466 local terms energy: -143.907055 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -45.101 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -464.046142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.046142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.238772 (E_RNA) where: Base-Base interactions energy: -339.724 where: short stacking energy: -126.245 Base-Backbone interact. energy: -0.843 local terms energy: -133.672233 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: 10.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -483.922306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.922306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.765696 (E_RNA) where: Base-Base interactions energy: -361.161 where: short stacking energy: -125.720 Base-Backbone interact. energy: -1.069 local terms energy: -124.632042 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -34.680 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.096 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -407.484535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.484535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.761786 (E_RNA) where: Base-Base interactions energy: -305.303 where: short stacking energy: -113.796 Base-Backbone interact. energy: -1.431 local terms energy: -107.027842 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -31.662 Dist. restrs. and SS energy: 6.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -597.368906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.368906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.498625 (E_RNA) where: Base-Base interactions energy: -431.883 where: short stacking energy: -166.619 Base-Backbone interact. energy: -0.002 local terms energy: -165.614349 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -591.214412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.214412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.599514 (E_RNA) where: Base-Base interactions energy: -425.126 where: short stacking energy: -161.096 Base-Backbone interact. energy: -0.042 local terms energy: -166.431686 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -586.377378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.377378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.621483 (E_RNA) where: Base-Base interactions energy: -422.155 where: short stacking energy: -161.621 Base-Backbone interact. energy: -0.001 local terms energy: -164.465553 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -580.160367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.160367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.368030 (E_RNA) where: Base-Base interactions energy: -425.697 where: short stacking energy: -160.830 Base-Backbone interact. energy: -0.239 local terms energy: -154.499285 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -584.070875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.070875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.613223 (E_RNA) where: Base-Base interactions energy: -426.275 where: short stacking energy: -165.076 Base-Backbone interact. energy: -0.011 local terms energy: -158.327393 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -52.178 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: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -535.376202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.376202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.779997 (E_RNA) where: Base-Base interactions energy: -396.025 where: short stacking energy: -146.138 Base-Backbone interact. energy: 0.515 local terms energy: -140.269984 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -44.064 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -560.638461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.638461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.847840 (E_RNA) where: Base-Base interactions energy: -405.606 where: short stacking energy: -151.957 Base-Backbone interact. energy: -0.011 local terms energy: -155.230492 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -47.373 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: 8, replica: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -477.846102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.846102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.142674 (E_RNA) where: Base-Base interactions energy: -344.030 where: short stacking energy: -124.521 Base-Backbone interact. energy: -0.268 local terms energy: -137.844337 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -36.626 Dist. restrs. and SS energy: 4.297 (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: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -462.993830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.993830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.838940 (E_RNA) where: Base-Base interactions energy: -324.889 where: short stacking energy: -118.113 Base-Backbone interact. energy: -1.846 local terms energy: -142.104112 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 5.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -462.923641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.923641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.046945 (E_RNA) where: Base-Base interactions energy: -354.251 where: short stacking energy: -128.079 Base-Backbone interact. energy: -0.539 local terms energy: -116.193600 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: 7.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -603.011474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.011474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.186486 (E_RNA) where: Base-Base interactions energy: -435.744 where: short stacking energy: -167.887 Base-Backbone interact. energy: -0.042 local terms energy: -167.401043 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -592.900941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.900941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.158850 (E_RNA) where: Base-Base interactions energy: -428.506 where: short stacking energy: -161.844 Base-Backbone interact. energy: -0.001 local terms energy: -164.651697 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -51.133 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: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -588.024910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.024910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.301416 (E_RNA) where: Base-Base interactions energy: -421.939 where: short stacking energy: -161.731 Base-Backbone interact. energy: -0.001 local terms energy: -166.361207 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -50.059 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: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -580.300340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.300340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.873018 (E_RNA) where: Base-Base interactions energy: -422.182 where: short stacking energy: -163.281 Base-Backbone interact. energy: -0.575 local terms energy: -158.115873 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -50.845 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: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -583.882038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.882038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.127423 (E_RNA) where: Base-Base interactions energy: -420.723 where: short stacking energy: -159.189 Base-Backbone interact. energy: -1.198 local terms energy: -162.206289 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -52.552 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -524.825429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.825429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.267772 (E_RNA) where: Base-Base interactions energy: -392.471 where: short stacking energy: -139.082 Base-Backbone interact. energy: -0.574 local terms energy: -132.223550 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -44.805 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -559.081637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.081637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.538136 (E_RNA) where: Base-Base interactions energy: -407.295 where: short stacking energy: -156.002 Base-Backbone interact. energy: -0.006 local terms energy: -152.236695 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -475.469838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.469838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.239622 (E_RNA) where: Base-Base interactions energy: -356.062 where: short stacking energy: -124.796 Base-Backbone interact. energy: 0.695 local terms energy: -120.872911 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -31.742 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -489.312623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.312623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.896685 (E_RNA) where: Base-Base interactions energy: -352.463 where: short stacking energy: -127.059 Base-Backbone interact. energy: -0.437 local terms energy: -142.613626 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -43.429 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.617 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -450.466678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.466678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.945971 (E_RNA) where: Base-Base interactions energy: -331.303 where: short stacking energy: -121.541 Base-Backbone interact. energy: 0.425 local terms energy: -130.068023 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -40.835 Dist. restrs. and SS energy: 10.479 (S_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: 81 Temperature: 0.900000 Total energy: -598.950613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.950613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.329480 (E_RNA) where: Base-Base interactions energy: -437.509 where: short stacking energy: -166.776 Base-Backbone interact. energy: -0.002 local terms energy: -161.818615 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -50.808 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: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -592.710481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.710481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.881376 (E_RNA) where: Base-Base interactions energy: -433.387 where: short stacking energy: -168.367 Base-Backbone interact. energy: -0.001 local terms energy: -159.493229 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -588.417540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.417540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.820021 (E_RNA) where: Base-Base interactions energy: -425.863 where: short stacking energy: -163.768 Base-Backbone interact. energy: -0.061 local terms energy: -162.895344 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -572.437632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.437632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.598805 (E_RNA) where: Base-Base interactions energy: -423.742 where: short stacking energy: -165.430 Base-Backbone interact. energy: -0.001 local terms energy: -148.855155 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -583.277124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.277124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.499029 (E_RNA) where: Base-Base interactions energy: -419.545 where: short stacking energy: -157.811 Base-Backbone interact. energy: -0.002 local terms energy: -163.952087 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -567.258646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.258646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.664901 (E_RNA) where: Base-Base interactions energy: -410.525 where: short stacking energy: -155.848 Base-Backbone interact. energy: -0.003 local terms energy: -157.137241 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -47.009 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: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -529.470216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.470216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.907307 (E_RNA) where: Base-Base interactions energy: -387.535 where: short stacking energy: -140.053 Base-Backbone interact. energy: 0.992 local terms energy: -144.676099 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -45.731 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -505.427882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.427882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.264264 (E_RNA) where: Base-Base interactions energy: -377.859 where: short stacking energy: -136.135 Base-Backbone interact. energy: 0.253 local terms energy: -129.801644 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -42.297 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -479.985712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.985712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.391245 (E_RNA) where: Base-Base interactions energy: -351.668 where: short stacking energy: -127.965 Base-Backbone interact. energy: -0.525 local terms energy: -130.337603 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -35.984 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -453.904113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.904113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.656295 (E_RNA) where: Base-Base interactions energy: -337.714 where: short stacking energy: -124.812 Base-Backbone interact. energy: -1.681 local terms energy: -124.262171 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -15.742 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -39.419 Dist. restrs. and SS energy: 9.752 (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: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -603.737522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.737522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.960736 (E_RNA) where: Base-Base interactions energy: -432.228 where: short stacking energy: -162.005 Base-Backbone interact. energy: -0.003 local terms energy: -171.729895 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -32.896 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -51.728 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: 82 Temperature: 0.950000 Total energy: -590.569334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.569334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.833415 (E_RNA) where: Base-Base interactions energy: -431.587 where: short stacking energy: -160.779 Base-Backbone interact. energy: -0.001 local terms energy: -159.245002 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -580.975544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.975544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.144086 (E_RNA) where: Base-Base interactions energy: -422.812 where: short stacking energy: -161.017 Base-Backbone interact. energy: -0.240 local terms energy: -158.092616 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -575.391615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.391615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.660249 (E_RNA) where: Base-Base interactions energy: -426.835 where: short stacking energy: -160.544 Base-Backbone interact. energy: -0.002 local terms energy: -148.822755 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -572.506514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.506514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.921275 (E_RNA) where: Base-Base interactions energy: -423.744 where: short stacking energy: -160.559 Base-Backbone interact. energy: -0.007 local terms energy: -149.170000 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -569.860746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.860746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.505218 (E_RNA) where: Base-Base interactions energy: -414.777 where: short stacking energy: -155.485 Base-Backbone interact. energy: -0.122 local terms energy: -155.605791 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -50.203 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: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -547.331594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.331594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.849476 (E_RNA) where: Base-Base interactions energy: -386.144 where: short stacking energy: -150.293 Base-Backbone interact. energy: -1.081 local terms energy: -160.624369 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -45.884 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: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -506.673849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.673849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.142086 (E_RNA) where: Base-Base interactions energy: -370.957 where: short stacking energy: -132.756 Base-Backbone interact. energy: -0.533 local terms energy: -135.652688 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -43.497 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: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -456.554257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.554257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.981678 (E_RNA) where: Base-Base interactions energy: -341.104 where: short stacking energy: -123.424 Base-Backbone interact. energy: -0.783 local terms energy: -120.094974 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -36.823 Dist. restrs. and SS energy: 5.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -471.076085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.076085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.959880 (E_RNA) where: Base-Base interactions energy: -359.563 where: short stacking energy: -131.128 Base-Backbone interact. energy: -0.683 local terms energy: -112.618066 where: bonds (distance) C4'-P energy: -10.769 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -33.423 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -595.645011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.645011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.771921 (E_RNA) where: Base-Base interactions energy: -431.811 where: short stacking energy: -161.359 Base-Backbone interact. energy: -0.006 local terms energy: -163.954715 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -51.563 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: 83 Temperature: 0.950000 Total energy: -594.943408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.943408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.171249 (E_RNA) where: Base-Base interactions energy: -424.336 where: short stacking energy: -164.183 Base-Backbone interact. energy: -0.170 local terms energy: -170.665542 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -51.910 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -583.487760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.487760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.654532 (E_RNA) where: Base-Base interactions energy: -423.725 where: short stacking energy: -160.982 Base-Backbone interact. energy: -0.279 local terms energy: -159.650153 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -49.999 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: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -586.094324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.094324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.326695 (E_RNA) where: Base-Base interactions energy: -416.364 where: short stacking energy: -159.501 Base-Backbone interact. energy: -0.001 local terms energy: -169.961504 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -50.652 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: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -574.282605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.282605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.718890 (E_RNA) where: Base-Base interactions energy: -417.304 where: short stacking energy: -157.292 Base-Backbone interact. energy: -0.001 local terms energy: -157.413284 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -51.124 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: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -544.232906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.232906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.679669 (E_RNA) where: Base-Base interactions energy: -405.940 where: short stacking energy: -150.918 Base-Backbone interact. energy: 0.206 local terms energy: -138.944977 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -41.376 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: 83 Temperature: 1.200000 Total energy: -556.252612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.252612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.563496 (E_RNA) where: Base-Base interactions energy: -407.383 where: short stacking energy: -155.001 Base-Backbone interact. energy: -0.000 local terms energy: -149.179857 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -48.162 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: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -470.928303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.928303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.002929 (E_RNA) where: Base-Base interactions energy: -342.852 where: short stacking energy: -126.240 Base-Backbone interact. energy: -0.072 local terms energy: -137.078911 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -36.813 Dist. restrs. and SS energy: 9.075 (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: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -519.763749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.763749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.440523 (E_RNA) where: Base-Base interactions energy: -376.037 where: short stacking energy: -139.226 Base-Backbone interact. energy: 2.743 local terms energy: -147.146628 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -45.621 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -471.878535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.878535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.174621 (E_RNA) where: Base-Base interactions energy: -350.788 where: short stacking energy: -127.511 Base-Backbone interact. energy: 4.046 local terms energy: -126.433395 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -36.308 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -592.254273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.254273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.440764 (E_RNA) where: Base-Base interactions energy: -431.145 where: short stacking energy: -162.337 Base-Backbone interact. energy: -0.002 local terms energy: -161.293174 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -598.454856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.454856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.788128 (E_RNA) where: Base-Base interactions energy: -431.384 where: short stacking energy: -163.704 Base-Backbone interact. energy: -0.000 local terms energy: -168.133272 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -589.593034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.593034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.862819 (E_RNA) where: Base-Base interactions energy: -428.284 where: short stacking energy: -164.707 Base-Backbone interact. energy: -0.001 local terms energy: -161.577905 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -48.407 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: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -581.764736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.764736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.877273 (E_RNA) where: Base-Base interactions energy: -433.901 where: short stacking energy: -162.858 Base-Backbone interact. energy: -0.001 local terms energy: -147.975289 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -554.713355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.713355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.895690 (E_RNA) where: Base-Base interactions energy: -412.239 where: short stacking energy: -153.738 Base-Backbone interact. energy: -0.199 local terms energy: -142.457360 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -43.244 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -563.936367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.936367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.069253 (E_RNA) where: Base-Base interactions energy: -413.499 where: short stacking energy: -160.821 Base-Backbone interact. energy: -0.001 local terms energy: -150.569788 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -50.744 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: 5 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -576.037822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.037822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.247870 (E_RNA) where: Base-Base interactions energy: -420.920 where: short stacking energy: -161.508 Base-Backbone interact. energy: -0.000 local terms energy: -155.327747 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -452.703933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.703933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.063879 (E_RNA) where: Base-Base interactions energy: -334.392 where: short stacking energy: -125.118 Base-Backbone interact. energy: -1.001 local terms energy: -128.670428 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -39.525 Dist. restrs. and SS energy: 11.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -529.772402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.772402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.940236 (E_RNA) where: Base-Base interactions energy: -401.012 where: short stacking energy: -143.729 Base-Backbone interact. energy: -0.754 local terms energy: -128.173666 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -42.924 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: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -472.318437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.318437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.828405 (E_RNA) where: Base-Base interactions energy: -358.020 where: short stacking energy: -131.281 Base-Backbone interact. energy: 0.178 local terms energy: -115.994755 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -597.073226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.073226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.113951 (E_RNA) where: Base-Base interactions energy: -434.179 where: short stacking energy: -169.037 Base-Backbone interact. energy: -0.002 local terms energy: -162.933571 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -593.570269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.570269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.706248 (E_RNA) where: Base-Base interactions energy: -427.276 where: short stacking energy: -162.003 Base-Backbone interact. energy: -0.001 local terms energy: -166.428950 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -580.658651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.658651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.171187 (E_RNA) where: Base-Base interactions energy: -424.915 where: short stacking energy: -164.893 Base-Backbone interact. energy: -0.001 local terms energy: -156.255391 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -47.934 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: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -558.532672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.532672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.741096 (E_RNA) where: Base-Base interactions energy: -408.743 where: short stacking energy: -147.293 Base-Backbone interact. energy: -0.509 local terms energy: -149.489135 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -575.042223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.042223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.663494 (E_RNA) where: Base-Base interactions energy: -420.417 where: short stacking energy: -162.712 Base-Backbone interact. energy: -0.000 local terms energy: -155.245801 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -50.098 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: 85 Temperature: 1.150000 Total energy: -556.765873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.765873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.111092 (E_RNA) where: Base-Base interactions energy: -410.601 where: short stacking energy: -158.625 Base-Backbone interact. energy: -0.003 local terms energy: -146.506724 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -44.869 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: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -560.402384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.402384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.693031 (E_RNA) where: Base-Base interactions energy: -411.797 where: short stacking energy: -156.836 Base-Backbone interact. energy: -0.010 local terms energy: -148.886412 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -522.913569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.913569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.150792 (E_RNA) where: Base-Base interactions energy: -391.101 where: short stacking energy: -142.520 Base-Backbone interact. energy: -0.463 local terms energy: -131.586911 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -41.007 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -443.696624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.696624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.185769 (E_RNA) where: Base-Base interactions energy: -348.265 where: short stacking energy: -124.899 Base-Backbone interact. energy: 0.206 local terms energy: -103.126144 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 7.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -462.255685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.255685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.163084 (E_RNA) where: Base-Base interactions energy: -347.168 where: short stacking energy: -124.683 Base-Backbone interact. energy: 2.205 local terms energy: -120.787801 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -35.828 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -598.780003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.780003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.304721 (E_RNA) where: Base-Base interactions energy: -432.584 where: short stacking energy: -164.104 Base-Backbone interact. energy: -0.002 local terms energy: -166.718663 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -593.327121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.327121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.544965 (E_RNA) where: Base-Base interactions energy: -426.721 where: short stacking energy: -164.060 Base-Backbone interact. energy: -0.000 local terms energy: -166.823704 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -587.687817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.687817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.701031 (E_RNA) where: Base-Base interactions energy: -426.136 where: short stacking energy: -161.601 Base-Backbone interact. energy: -0.001 local terms energy: -161.770577 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -51.815 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -548.034088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.034088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.453053 (E_RNA) where: Base-Base interactions energy: -411.181 where: short stacking energy: -148.841 Base-Backbone interact. energy: -0.269 local terms energy: -137.003988 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -44.838 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -575.709717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.709717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.872259 (E_RNA) where: Base-Base interactions energy: -430.033 where: short stacking energy: -165.402 Base-Backbone interact. energy: -0.041 local terms energy: -145.798227 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -49.637 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: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -566.215609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.215609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.413249 (E_RNA) where: Base-Base interactions energy: -408.708 where: short stacking energy: -156.483 Base-Backbone interact. energy: -0.412 local terms energy: -157.292984 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -564.229828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.229828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.413000 (E_RNA) where: Base-Base interactions energy: -423.263 where: short stacking energy: -153.768 Base-Backbone interact. energy: -0.001 local terms energy: -141.149013 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -534.978836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.978836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.121254 (E_RNA) where: Base-Base interactions energy: -403.958 where: short stacking energy: -149.955 Base-Backbone interact. energy: -0.635 local terms energy: -130.527741 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -43.358 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -472.494769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.494769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.699486 (E_RNA) where: Base-Base interactions energy: -350.097 where: short stacking energy: -121.599 Base-Backbone interact. energy: -0.223 local terms energy: -124.370301 where: bonds (distance) C4'-P energy: -11.689 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -412.841250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.841250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.505585 (E_RNA) where: Base-Base interactions energy: -303.729 where: short stacking energy: -109.830 Base-Backbone interact. energy: -1.056 local terms energy: -117.721220 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -33.991 Dist. restrs. and SS energy: 9.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -597.089652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.089652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.192848 (E_RNA) where: Base-Base interactions energy: -432.953 where: short stacking energy: -164.174 Base-Backbone interact. energy: -0.000 local terms energy: -164.239740 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -591.928764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.928764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.565025 (E_RNA) where: Base-Base interactions energy: -423.239 where: short stacking energy: -157.744 Base-Backbone interact. energy: -0.001 local terms energy: -169.992797 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -586.188999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.188999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.402445 (E_RNA) where: Base-Base interactions energy: -424.420 where: short stacking energy: -159.682 Base-Backbone interact. energy: -0.001 local terms energy: -161.981598 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -572.504092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.504092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.780670 (E_RNA) where: Base-Base interactions energy: -423.341 where: short stacking energy: -160.056 Base-Backbone interact. energy: -0.006 local terms energy: -149.432923 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -543.275225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.275225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.504590 (E_RNA) where: Base-Base interactions energy: -403.484 where: short stacking energy: -152.819 Base-Backbone interact. energy: -0.374 local terms energy: -139.646283 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -43.367 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -562.904294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.904294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.121017 (E_RNA) where: Base-Base interactions energy: -422.999 where: short stacking energy: -157.431 Base-Backbone interact. energy: -0.001 local terms energy: -140.121735 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -558.022336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.022336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.276703 (E_RNA) where: Base-Base interactions energy: -415.672 where: short stacking energy: -156.166 Base-Backbone interact. energy: -0.002 local terms energy: -142.603569 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -500.645125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.645125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.147504 (E_RNA) where: Base-Base interactions energy: -371.932 where: short stacking energy: -131.112 Base-Backbone interact. energy: 2.860 local terms energy: -134.229921 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -524.927194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.927194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.882972 (E_RNA) where: Base-Base interactions energy: -392.586 where: short stacking energy: -149.182 Base-Backbone interact. energy: -0.851 local terms energy: -132.445560 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -43.839 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: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -405.990378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.990378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.554260 (E_RNA) where: Base-Base interactions energy: -303.894 where: short stacking energy: -109.236 Base-Backbone interact. energy: 1.718 local terms energy: -112.378712 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -28.393 Dist. restrs. and SS energy: 8.564 (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: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -596.626132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.626132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.733323 (E_RNA) where: Base-Base interactions energy: -440.074 where: short stacking energy: -167.005 Base-Backbone interact. energy: -0.001 local terms energy: -157.298735 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -594.495657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.495657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.594097 (E_RNA) where: Base-Base interactions energy: -437.793 where: short stacking energy: -165.552 Base-Backbone interact. energy: -0.003 local terms energy: -156.797557 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -50.496 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: 3, replica: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -578.368428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.368428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.555162 (E_RNA) where: Base-Base interactions energy: -421.889 where: short stacking energy: -158.211 Base-Backbone interact. energy: -0.000 local terms energy: -156.665645 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -576.108280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.108280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.650313 (E_RNA) where: Base-Base interactions energy: -416.331 where: short stacking energy: -158.848 Base-Backbone interact. energy: -0.001 local terms energy: -160.318422 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -556.157684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.157684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.242056 (E_RNA) where: Base-Base interactions energy: -399.232 where: short stacking energy: -150.064 Base-Backbone interact. energy: -0.540 local terms energy: -156.470242 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -45.700 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -552.294035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.294035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.476797 (E_RNA) where: Base-Base interactions energy: -413.959 where: short stacking energy: -154.944 Base-Backbone interact. energy: -0.001 local terms energy: -138.921314 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -555.684876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.684876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.813306 (E_RNA) where: Base-Base interactions energy: -404.926 where: short stacking energy: -152.233 Base-Backbone interact. energy: -0.167 local terms energy: -150.720872 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -469.123723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.123723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.749661 (E_RNA) where: Base-Base interactions energy: -346.920 where: short stacking energy: -127.032 Base-Backbone interact. energy: -0.675 local terms energy: -125.154394 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -34.125 Dist. restrs. and SS energy: 3.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -525.282632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.282632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.711671 (E_RNA) where: Base-Base interactions energy: -384.471 where: short stacking energy: -136.190 Base-Backbone interact. energy: 1.471 local terms energy: -142.712029 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -43.594 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: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -399.456098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.456098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.871240 (E_RNA) where: Base-Base interactions energy: -300.125 where: short stacking energy: -108.705 Base-Backbone interact. energy: 1.327 local terms energy: -109.073087 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -14.299 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -31.397 Dist. restrs. and SS energy: 8.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -598.532705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.532705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.777769 (E_RNA) where: Base-Base interactions energy: -430.474 where: short stacking energy: -166.232 Base-Backbone interact. energy: -0.239 local terms energy: -168.065009 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -51.891 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: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -591.233372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.233372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.285757 (E_RNA) where: Base-Base interactions energy: -424.068 where: short stacking energy: -161.687 Base-Backbone interact. energy: -0.002 local terms energy: -167.216309 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -52.440 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -579.377794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.377794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.877516 (E_RNA) where: Base-Base interactions energy: -415.934 where: short stacking energy: -156.805 Base-Backbone interact. energy: -0.126 local terms energy: -163.817110 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -550.682685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.682685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.906738 (E_RNA) where: Base-Base interactions energy: -399.773 where: short stacking energy: -148.142 Base-Backbone interact. energy: 1.023 local terms energy: -152.157269 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -41.870 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -585.529535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.529535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.660830 (E_RNA) where: Base-Base interactions energy: -425.163 where: short stacking energy: -160.128 Base-Backbone interact. energy: -0.001 local terms energy: -160.496747 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -554.801939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.801939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.329004 (E_RNA) where: Base-Base interactions energy: -414.869 where: short stacking energy: -156.234 Base-Backbone interact. energy: -0.001 local terms energy: -140.458836 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -540.038277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.038277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.517080 (E_RNA) where: Base-Base interactions energy: -407.652 where: short stacking energy: -154.318 Base-Backbone interact. energy: -0.072 local terms energy: -132.792691 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -526.302055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.302055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.702546 (E_RNA) where: Base-Base interactions energy: -401.854 where: short stacking energy: -145.810 Base-Backbone interact. energy: -0.300 local terms energy: -124.548405 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -38.905 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: 9, replica: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -475.242659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.242659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.226367 (E_RNA) where: Base-Base interactions energy: -350.364 where: short stacking energy: -123.882 Base-Backbone interact. energy: -0.941 local terms energy: -125.920739 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -36.532 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: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -438.061373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.061373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.650531 (E_RNA) where: Base-Base interactions energy: -326.042 where: short stacking energy: -119.629 Base-Backbone interact. energy: -0.934 local terms energy: -117.674997 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 6.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -610.011922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.011922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.082162 (E_RNA) where: Base-Base interactions energy: -441.154 where: short stacking energy: -171.043 Base-Backbone interact. energy: -0.001 local terms energy: -168.927092 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -52.600 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: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -598.345579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.345579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.368225 (E_RNA) where: Base-Base interactions energy: -440.707 where: short stacking energy: -165.935 Base-Backbone interact. energy: -0.001 local terms energy: -157.660762 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -582.911564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.911564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.258488 (E_RNA) where: Base-Base interactions energy: -430.902 where: short stacking energy: -164.853 Base-Backbone interact. energy: -0.001 local terms energy: -152.355778 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -50.212 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: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -562.355843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.355843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.563210 (E_RNA) where: Base-Base interactions energy: -411.767 where: short stacking energy: -150.508 Base-Backbone interact. energy: -0.436 local terms energy: -150.360783 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -44.546 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -569.314904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.314904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.319856 (E_RNA) where: Base-Base interactions energy: -418.865 where: short stacking energy: -155.817 Base-Backbone interact. energy: -0.004 local terms energy: -150.450321 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -560.331197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.331197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.622458 (E_RNA) where: Base-Base interactions energy: -403.440 where: short stacking energy: -151.548 Base-Backbone interact. energy: -0.122 local terms energy: -157.060733 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -50.082 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: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -546.295957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.295957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.013278 (E_RNA) where: Base-Base interactions energy: -397.881 where: short stacking energy: -151.693 Base-Backbone interact. energy: -0.001 local terms energy: -149.131430 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -46.331 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -523.999366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.999366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.339296 (E_RNA) where: Base-Base interactions energy: -390.094 where: short stacking energy: -146.650 Base-Backbone interact. energy: -0.150 local terms energy: -137.095324 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -42.725 Dist. restrs. and SS energy: 3.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -494.136730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.136730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.128295 (E_RNA) where: Base-Base interactions energy: -359.516 where: short stacking energy: -132.913 Base-Backbone interact. energy: -0.087 local terms energy: -140.525125 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -42.497 Dist. restrs. and SS energy: 5.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -421.036764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.036764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.821168 (E_RNA) where: Base-Base interactions energy: -315.346 where: short stacking energy: -111.869 Base-Backbone interact. energy: 0.565 local terms energy: -118.040287 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -33.652 Dist. restrs. and SS energy: 11.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -600.949772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.949772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.029138 (E_RNA) where: Base-Base interactions energy: -436.063 where: short stacking energy: -171.427 Base-Backbone interact. energy: -0.002 local terms energy: -164.964285 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -49.639 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: 91 Temperature: 0.950000 Total energy: -596.094270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.094270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.325580 (E_RNA) where: Base-Base interactions energy: -437.580 where: short stacking energy: -166.021 Base-Backbone interact. energy: -0.004 local terms energy: -158.741218 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -49.311 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: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -586.585615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.585615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.841896 (E_RNA) where: Base-Base interactions energy: -428.282 where: short stacking energy: -163.729 Base-Backbone interact. energy: -0.002 local terms energy: -158.557737 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -47.649 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: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -570.021440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.021440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.554171 (E_RNA) where: Base-Base interactions energy: -413.277 where: short stacking energy: -157.159 Base-Backbone interact. energy: -0.013 local terms energy: -157.263731 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -48.411 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: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -549.892554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.892554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.632058 (E_RNA) where: Base-Base interactions energy: -412.331 where: short stacking energy: -156.056 Base-Backbone interact. energy: -0.255 local terms energy: -138.046666 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -45.301 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -560.885023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.885023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.234365 (E_RNA) where: Base-Base interactions energy: -405.787 where: short stacking energy: -148.082 Base-Backbone interact. energy: -0.001 local terms energy: -155.446497 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -47.546 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: 91 Temperature: 1.200000 Total energy: -554.218300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.218300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.981328 (E_RNA) where: Base-Base interactions energy: -415.045 where: short stacking energy: -158.828 Base-Backbone interact. energy: -0.001 local terms energy: -139.935411 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -48.800 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: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -528.298064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.298064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.129101 (E_RNA) where: Base-Base interactions energy: -388.547 where: short stacking energy: -146.597 Base-Backbone interact. energy: -0.775 local terms energy: -139.807458 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -43.230 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: 9, replica: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -485.169197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.169197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.033969 (E_RNA) where: Base-Base interactions energy: -359.636 where: short stacking energy: -138.174 Base-Backbone interact. energy: -0.604 local terms energy: -126.793442 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -41.464 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: 91 Temperature: 1.350000 Total energy: -405.900411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.900411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.296008 (E_RNA) where: Base-Base interactions energy: -307.229 where: short stacking energy: -112.878 Base-Backbone interact. energy: -1.185 local terms energy: -106.881194 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -8.586 tors. eta vs tors. theta energy: -32.802 Dist. restrs. and SS energy: 9.396 (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: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -600.691352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.691352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.867892 (E_RNA) where: Base-Base interactions energy: -432.801 where: short stacking energy: -166.585 Base-Backbone interact. energy: -0.042 local terms energy: -168.024932 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -48.247 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: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -588.224774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.224774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.435433 (E_RNA) where: Base-Base interactions energy: -429.972 where: short stacking energy: -165.312 Base-Backbone interact. energy: -0.168 local terms energy: -158.295412 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -583.906224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.906224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.439918 (E_RNA) where: Base-Base interactions energy: -427.393 where: short stacking energy: -165.161 Base-Backbone interact. energy: -0.001 local terms energy: -157.045810 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -572.307075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.307075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.512943 (E_RNA) where: Base-Base interactions energy: -417.138 where: short stacking energy: -154.852 Base-Backbone interact. energy: -0.001 local terms energy: -155.373446 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -554.477353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.477353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.144466 (E_RNA) where: Base-Base interactions energy: -408.929 where: short stacking energy: -155.597 Base-Backbone interact. energy: -0.001 local terms energy: -146.213734 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -46.137 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -546.280192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.280192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.507668 (E_RNA) where: Base-Base interactions energy: -401.054 where: short stacking energy: -147.503 Base-Backbone interact. energy: 1.389 local terms energy: -146.842354 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -45.363 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -521.261411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.261411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.812421 (E_RNA) where: Base-Base interactions energy: -393.815 where: short stacking energy: -145.104 Base-Backbone interact. energy: -0.644 local terms energy: -130.353218 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -42.169 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -548.227144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.227144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.691716 (E_RNA) where: Base-Base interactions energy: -409.727 where: short stacking energy: -152.811 Base-Backbone interact. energy: -0.003 local terms energy: -138.961539 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -48.285 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: 9, replica: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -473.112706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.112706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.936491 (E_RNA) where: Base-Base interactions energy: -345.590 where: short stacking energy: -126.114 Base-Backbone interact. energy: 0.113 local terms energy: -132.459425 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -38.061 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: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -422.799738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.799738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.263418 (E_RNA) where: Base-Base interactions energy: -332.805 where: short stacking energy: -120.288 Base-Backbone interact. energy: -1.615 local terms energy: -97.844093 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -12.010 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -36.003 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: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -596.089272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.089272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.279622 (E_RNA) where: Base-Base interactions energy: -427.523 where: short stacking energy: -162.187 Base-Backbone interact. energy: -0.003 local terms energy: -168.753090 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -52.564 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: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -597.759399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.759399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.780878 (E_RNA) where: Base-Base interactions energy: -432.877 where: short stacking energy: -167.564 Base-Backbone interact. energy: -0.001 local terms energy: -164.902199 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -37.011 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -581.882708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.882708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.106025 (E_RNA) where: Base-Base interactions energy: -426.302 where: short stacking energy: -158.962 Base-Backbone interact. energy: -0.003 local terms energy: -155.800980 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -49.429 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: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -563.928248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.928248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.066086 (E_RNA) where: Base-Base interactions energy: -419.861 where: short stacking energy: -160.842 Base-Backbone interact. energy: -0.122 local terms energy: -144.082713 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -558.831873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.831873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.123431 (E_RNA) where: Base-Base interactions energy: -416.363 where: short stacking energy: -160.557 Base-Backbone interact. energy: -0.012 local terms energy: -142.748357 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -48.518 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: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -519.947522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.947522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.909005 (E_RNA) where: Base-Base interactions energy: -385.010 where: short stacking energy: -147.365 Base-Backbone interact. energy: -0.199 local terms energy: -135.700192 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -42.524 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: 7, replica: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -537.515831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.515831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.357088 (E_RNA) where: Base-Base interactions energy: -399.803 where: short stacking energy: -149.280 Base-Backbone interact. energy: -0.450 local terms energy: -138.104134 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -43.700 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -549.369795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.369795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.622365 (E_RNA) where: Base-Base interactions energy: -405.841 where: short stacking energy: -159.134 Base-Backbone interact. energy: -0.611 local terms energy: -143.170947 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -468.053558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.053558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.844817 (E_RNA) where: Base-Base interactions energy: -355.310 where: short stacking energy: -127.082 Base-Backbone interact. energy: 3.112 local terms energy: -116.646700 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -34.743 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: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -397.344969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.344969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.860093 (E_RNA) where: Base-Base interactions energy: -299.538 where: short stacking energy: -110.073 Base-Backbone interact. energy: 0.627 local terms energy: -110.949450 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -15.460 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -34.077 Dist. restrs. and SS energy: 12.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -597.752312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.752312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.085499 (E_RNA) where: Base-Base interactions energy: -436.328 where: short stacking energy: -167.677 Base-Backbone interact. energy: -0.000 local terms energy: -161.756967 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -50.699 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: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -592.353231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.353231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.587637 (E_RNA) where: Base-Base interactions energy: -429.199 where: short stacking energy: -162.501 Base-Backbone interact. energy: -0.003 local terms energy: -163.467127 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -574.556338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.556338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.812251 (E_RNA) where: Base-Base interactions energy: -426.899 where: short stacking energy: -164.137 Base-Backbone interact. energy: -0.001 local terms energy: -147.912965 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -48.144 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: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -570.087812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.087812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.459098 (E_RNA) where: Base-Base interactions energy: -422.607 where: short stacking energy: -157.919 Base-Backbone interact. energy: -0.002 local terms energy: -147.850084 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -562.073908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.073908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.335611 (E_RNA) where: Base-Base interactions energy: -418.154 where: short stacking energy: -152.474 Base-Backbone interact. energy: -0.049 local terms energy: -144.133372 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -508.479453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.479453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.541412 (E_RNA) where: Base-Base interactions energy: -366.704 where: short stacking energy: -135.497 Base-Backbone interact. energy: -0.520 local terms energy: -143.316867 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -44.434 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -554.780711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.780711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.046063 (E_RNA) where: Base-Base interactions energy: -410.828 where: short stacking energy: -150.722 Base-Backbone interact. energy: -0.001 local terms energy: -144.216947 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -49.064 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: 8, replica: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -524.174396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.174396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.303635 (E_RNA) where: Base-Base interactions energy: -388.837 where: short stacking energy: -144.066 Base-Backbone interact. energy: -0.936 local terms energy: -134.530175 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -43.099 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -465.528973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.528973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.051267 (E_RNA) where: Base-Base interactions energy: -358.106 where: short stacking energy: -136.629 Base-Backbone interact. energy: 0.899 local terms energy: -109.844577 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -36.583 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: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -397.820649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.820649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.536150 (E_RNA) where: Base-Base interactions energy: -297.459 where: short stacking energy: -104.830 Base-Backbone interact. energy: -0.492 local terms energy: -107.584889 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -32.157 Dist. restrs. and SS energy: 7.716 (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: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -590.729959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.729959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.249291 (E_RNA) where: Base-Base interactions energy: -431.471 where: short stacking energy: -166.886 Base-Backbone interact. energy: -0.004 local terms energy: -159.773913 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -47.566 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: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -590.892213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.892213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.059514 (E_RNA) where: Base-Base interactions energy: -428.737 where: short stacking energy: -163.678 Base-Backbone interact. energy: -0.001 local terms energy: -162.321820 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -583.975598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.975598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.538054 (E_RNA) where: Base-Base interactions energy: -426.934 where: short stacking energy: -166.546 Base-Backbone interact. energy: 0.198 local terms energy: -157.802573 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -50.693 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: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -571.373002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.373002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.574072 (E_RNA) where: Base-Base interactions energy: -413.515 where: short stacking energy: -154.800 Base-Backbone interact. energy: -0.033 local terms energy: -158.026450 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -50.961 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: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -564.343522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.343522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.427060 (E_RNA) where: Base-Base interactions energy: -414.636 where: short stacking energy: -152.588 Base-Backbone interact. energy: -0.007 local terms energy: -149.783354 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -561.579771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.579771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.729965 (E_RNA) where: Base-Base interactions energy: -415.664 where: short stacking energy: -158.288 Base-Backbone interact. energy: 1.262 local terms energy: -147.327568 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -523.495837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.495837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.159740 (E_RNA) where: Base-Base interactions energy: -391.240 where: short stacking energy: -140.536 Base-Backbone interact. energy: -0.552 local terms energy: -132.367954 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -44.326 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -522.947920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.947920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.322796 (E_RNA) where: Base-Base interactions energy: -388.997 where: short stacking energy: -143.807 Base-Backbone interact. energy: -0.928 local terms energy: -133.397787 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -42.947 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -484.479492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.479492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.168893 (E_RNA) where: Base-Base interactions energy: -363.207 where: short stacking energy: -129.863 Base-Backbone interact. energy: 0.559 local terms energy: -122.520915 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -9.621 tors. eta vs tors. theta energy: -36.014 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -416.218100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.218100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.384028 (E_RNA) where: Base-Base interactions energy: -305.189 where: short stacking energy: -111.533 Base-Backbone interact. energy: -0.807 local terms energy: -121.388026 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -35.840 Dist. restrs. and SS energy: 11.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -589.682242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.682242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.857628 (E_RNA) where: Base-Base interactions energy: -430.491 where: short stacking energy: -162.398 Base-Backbone interact. energy: -0.001 local terms energy: -159.366496 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -589.382706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.382706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.625739 (E_RNA) where: Base-Base interactions energy: -420.512 where: short stacking energy: -159.237 Base-Backbone interact. energy: -0.001 local terms energy: -169.113236 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -571.491141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.491141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.728772 (E_RNA) where: Base-Base interactions energy: -413.415 where: short stacking energy: -153.638 Base-Backbone interact. energy: -0.043 local terms energy: -158.270920 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -579.803469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.803469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.113469 (E_RNA) where: Base-Base interactions energy: -420.279 where: short stacking energy: -158.588 Base-Backbone interact. energy: -0.003 local terms energy: -159.831988 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -568.933734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.933734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.102906 (E_RNA) where: Base-Base interactions energy: -418.988 where: short stacking energy: -155.663 Base-Backbone interact. energy: -0.001 local terms energy: -150.113826 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -576.086136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.086136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.324343 (E_RNA) where: Base-Base interactions energy: -421.266 where: short stacking energy: -165.703 Base-Backbone interact. energy: -0.239 local terms energy: -154.819084 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -527.398486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.398486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.687635 (E_RNA) where: Base-Base interactions energy: -393.049 where: short stacking energy: -145.080 Base-Backbone interact. energy: -0.201 local terms energy: -134.438424 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -43.006 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: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -516.494367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.494367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.428067 (E_RNA) where: Base-Base interactions energy: -381.843 where: short stacking energy: -138.311 Base-Backbone interact. energy: -0.752 local terms energy: -134.833267 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -42.619 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: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -480.586383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.586383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.421668 (E_RNA) where: Base-Base interactions energy: -362.811 where: short stacking energy: -130.606 Base-Backbone interact. energy: -0.646 local terms energy: -117.964517 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -38.193 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -431.914120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.914120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.356018 (E_RNA) where: Base-Base interactions energy: -326.765 where: short stacking energy: -119.218 Base-Backbone interact. energy: 0.507 local terms energy: -114.097643 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -32.294 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: 1, replica: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -594.969175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.969175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.583353 (E_RNA) where: Base-Base interactions energy: -430.887 where: short stacking energy: -168.391 Base-Backbone interact. energy: -0.001 local terms energy: -164.695961 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -582.036062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.036062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.216964 (E_RNA) where: Base-Base interactions energy: -427.617 where: short stacking energy: -159.821 Base-Backbone interact. energy: -0.328 local terms energy: -154.271800 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -47.150 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: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -583.209101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.209101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.508532 (E_RNA) where: Base-Base interactions energy: -419.850 where: short stacking energy: -163.504 Base-Backbone interact. energy: -0.002 local terms energy: -163.656480 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -582.132585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.132585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.408354 (E_RNA) where: Base-Base interactions energy: -415.086 where: short stacking energy: -160.473 Base-Backbone interact. energy: -0.001 local terms energy: -167.322298 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -49.162 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: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -574.347494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.347494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.846719 (E_RNA) where: Base-Base interactions energy: -421.524 where: short stacking energy: -166.559 Base-Backbone interact. energy: -0.006 local terms energy: -153.316471 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -566.637718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.637718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.837785 (E_RNA) where: Base-Base interactions energy: -414.471 where: short stacking energy: -155.866 Base-Backbone interact. energy: -0.020 local terms energy: -152.346666 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -46.448 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: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -526.120799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.120799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.319192 (E_RNA) where: Base-Base interactions energy: -401.394 where: short stacking energy: -148.126 Base-Backbone interact. energy: 0.961 local terms energy: -125.886858 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -41.187 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -488.010725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.010725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.170737 (E_RNA) where: Base-Base interactions energy: -350.176 where: short stacking energy: -128.813 Base-Backbone interact. energy: -0.521 local terms energy: -138.473646 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -41.726 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -523.169566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.169566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.382468 (E_RNA) where: Base-Base interactions energy: -388.805 where: short stacking energy: -143.760 Base-Backbone interact. energy: -0.339 local terms energy: -134.238540 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -43.537 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -426.524527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.524527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.400901 (E_RNA) where: Base-Base interactions energy: -317.203 where: short stacking energy: -113.465 Base-Backbone interact. energy: -1.196 local terms energy: -113.001693 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -35.459 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: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -591.126971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.126971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.255961 (E_RNA) where: Base-Base interactions energy: -430.105 where: short stacking energy: -163.236 Base-Backbone interact. energy: -0.006 local terms energy: -161.145660 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -584.147096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.147096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.499414 (E_RNA) where: Base-Base interactions energy: -423.546 where: short stacking energy: -162.450 Base-Backbone interact. energy: -0.043 local terms energy: -160.910647 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -48.919 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: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -591.302347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.302347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.467726 (E_RNA) where: Base-Base interactions energy: -432.038 where: short stacking energy: -166.250 Base-Backbone interact. energy: -0.019 local terms energy: -159.410416 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -52.635 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: 4, replica: 8 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -579.417552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.417552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.516543 (E_RNA) where: Base-Base interactions energy: -416.447 where: short stacking energy: -160.446 Base-Backbone interact. energy: -0.293 local terms energy: -162.776453 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -569.101826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.101826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.407879 (E_RNA) where: Base-Base interactions energy: -420.022 where: short stacking energy: -160.263 Base-Backbone interact. energy: -0.000 local terms energy: -149.385102 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -560.104739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.104739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.498266 (E_RNA) where: Base-Base interactions energy: -402.478 where: short stacking energy: -148.854 Base-Backbone interact. energy: -0.011 local terms energy: -158.009126 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -47.138 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: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -537.141477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.141477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.386980 (E_RNA) where: Base-Base interactions energy: -400.131 where: short stacking energy: -149.924 Base-Backbone interact. energy: -0.841 local terms energy: -136.414304 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -45.241 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: 8, replica: 7 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -482.601772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.601772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.017646 (E_RNA) where: Base-Base interactions energy: -355.173 where: short stacking energy: -120.603 Base-Backbone interact. energy: -1.017 local terms energy: -126.827668 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -503.158777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.158777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.513917 (E_RNA) where: Base-Base interactions energy: -371.087 where: short stacking energy: -140.829 Base-Backbone interact. energy: -0.544 local terms energy: -133.882798 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -41.953 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -413.148689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.148689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.053493 (E_RNA) where: Base-Base interactions energy: -308.742 where: short stacking energy: -119.241 Base-Backbone interact. energy: 1.316 local terms energy: -117.627704 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -37.064 Dist. restrs. and SS energy: 11.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -598.760081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.760081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.776908 (E_RNA) where: Base-Base interactions energy: -438.604 where: short stacking energy: -166.241 Base-Backbone interact. energy: -0.002 local terms energy: -160.170229 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -592.695899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.695899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.763192 (E_RNA) where: Base-Base interactions energy: -430.296 where: short stacking energy: -159.856 Base-Backbone interact. energy: -0.000 local terms energy: -162.466652 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -575.995608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.995608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.096436 (E_RNA) where: Base-Base interactions energy: -420.268 where: short stacking energy: -159.769 Base-Backbone interact. energy: -0.002 local terms energy: -155.827008 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -49.538 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: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -575.843401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.843401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.455944 (E_RNA) where: Base-Base interactions energy: -416.878 where: short stacking energy: -161.638 Base-Backbone interact. energy: -0.002 local terms energy: -159.576545 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -49.040 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: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -563.341224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.341224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.570525 (E_RNA) where: Base-Base interactions energy: -409.745 where: short stacking energy: -156.391 Base-Backbone interact. energy: -0.003 local terms energy: -153.822308 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -544.469613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.469613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.858197 (E_RNA) where: Base-Base interactions energy: -403.059 where: short stacking energy: -150.285 Base-Backbone interact. energy: -0.499 local terms energy: -141.377998 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -42.327 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -559.608781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.608781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.388257 (E_RNA) where: Base-Base interactions energy: -400.809 where: short stacking energy: -152.158 Base-Backbone interact. energy: -0.196 local terms energy: -159.383350 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -527.388214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.388214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.846582 (E_RNA) where: Base-Base interactions energy: -382.015 where: short stacking energy: -138.009 Base-Backbone interact. energy: -0.890 local terms energy: -144.941031 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -40.146 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: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -486.876169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.876169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.039675 (E_RNA) where: Base-Base interactions energy: -356.693 where: short stacking energy: -131.698 Base-Backbone interact. energy: 1.815 local terms energy: -137.162170 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -40.865 Dist. restrs. and SS energy: 5.164 (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: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -410.080007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.080007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.592474 (E_RNA) where: Base-Base interactions energy: -308.590 where: short stacking energy: -114.488 Base-Backbone interact. energy: -0.637 local terms energy: -111.365901 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 10.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -599.420296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.420296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.768759 (E_RNA) where: Base-Base interactions energy: -431.056 where: short stacking energy: -162.789 Base-Backbone interact. energy: -0.000 local terms energy: -168.712409 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -51.583 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: 2, replica: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -587.390747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.390747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.567016 (E_RNA) where: Base-Base interactions energy: -428.651 where: short stacking energy: -162.489 Base-Backbone interact. energy: -0.009 local terms energy: -158.906914 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -51.100 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: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -588.243075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.243075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.486576 (E_RNA) where: Base-Base interactions energy: -424.299 where: short stacking energy: -161.816 Base-Backbone interact. energy: -0.002 local terms energy: -164.185364 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -51.678 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -575.421990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.421990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.820073 (E_RNA) where: Base-Base interactions energy: -425.129 where: short stacking energy: -165.013 Base-Backbone interact. energy: -0.001 local terms energy: -150.690772 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -51.052 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: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -566.099469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.099469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.161060 (E_RNA) where: Base-Base interactions energy: -413.245 where: short stacking energy: -152.939 Base-Backbone interact. energy: -0.005 local terms energy: -152.911043 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -49.130 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: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -544.535306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.535306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.903642 (E_RNA) where: Base-Base interactions energy: -401.463 where: short stacking energy: -152.162 Base-Backbone interact. energy: -0.496 local terms energy: -142.944821 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -45.978 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -526.792434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.792434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.109061 (E_RNA) where: Base-Base interactions energy: -391.025 where: short stacking energy: -146.814 Base-Backbone interact. energy: 1.178 local terms energy: -137.262129 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -43.425 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -564.803420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.803420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.319562 (E_RNA) where: Base-Base interactions energy: -414.761 where: short stacking energy: -158.720 Base-Backbone interact. energy: -0.175 local terms energy: -151.180757 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -488.868297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.868297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.032338 (E_RNA) where: Base-Base interactions energy: -368.332 where: short stacking energy: -139.051 Base-Backbone interact. energy: -1.137 local terms energy: -129.563329 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 10.164 (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: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -386.643659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.643659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.402490 (E_RNA) where: Base-Base interactions energy: -286.473 where: short stacking energy: -108.370 Base-Backbone interact. energy: -1.773 local terms energy: -109.156468 where: bonds (distance) C4'-P energy: -14.254 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -32.973 Dist. restrs. and SS energy: 10.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -600.397201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.397201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.904218 (E_RNA) where: Base-Base interactions energy: -431.031 where: short stacking energy: -162.706 Base-Backbone interact. energy: -0.125 local terms energy: -170.307079 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -35.319 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -580.532967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.532967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.713649 (E_RNA) where: Base-Base interactions energy: -422.407 where: short stacking energy: -157.547 Base-Backbone interact. energy: 0.091 local terms energy: -158.397270 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -48.132 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: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -585.210595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.210595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.322596 (E_RNA) where: Base-Base interactions energy: -423.794 where: short stacking energy: -158.625 Base-Backbone interact. energy: -0.029 local terms energy: -161.499931 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -577.824161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.824161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.108337 (E_RNA) where: Base-Base interactions energy: -427.174 where: short stacking energy: -163.625 Base-Backbone interact. energy: -0.001 local terms energy: -150.933728 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -49.940 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: 101 Temperature: 1.100000 Total energy: -571.656873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.656873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.134642 (E_RNA) where: Base-Base interactions energy: -421.101 where: short stacking energy: -162.689 Base-Backbone interact. energy: -0.001 local terms energy: -151.032181 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -542.533862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.533862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.663212 (E_RNA) where: Base-Base interactions energy: -400.584 where: short stacking energy: -150.919 Base-Backbone interact. energy: -0.447 local terms energy: -141.631491 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -44.937 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -533.238880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.238880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.421467 (E_RNA) where: Base-Base interactions energy: -386.855 where: short stacking energy: -139.815 Base-Backbone interact. energy: -0.285 local terms energy: -146.280924 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -44.132 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -560.730942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.730942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.072736 (E_RNA) where: Base-Base interactions energy: -416.799 where: short stacking energy: -155.972 Base-Backbone interact. energy: -0.001 local terms energy: -144.272275 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -493.267275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.267275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.846492 (E_RNA) where: Base-Base interactions energy: -365.846 where: short stacking energy: -137.230 Base-Backbone interact. energy: -0.341 local terms energy: -135.659412 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -40.194 Dist. restrs. and SS energy: 8.579 (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: 101 Temperature: 1.350000 Total energy: -390.113401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.113401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.694369 (E_RNA) where: Base-Base interactions energy: -288.005 where: short stacking energy: -110.020 Base-Backbone interact. energy: 0.291 local terms energy: -112.981132 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -33.968 Dist. restrs. and SS energy: 10.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -596.661127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.661127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.836262 (E_RNA) where: Base-Base interactions energy: -425.474 where: short stacking energy: -159.201 Base-Backbone interact. energy: -0.413 local terms energy: -171.941835 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -36.880 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -584.859238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.859238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.030212 (E_RNA) where: Base-Base interactions energy: -424.846 where: short stacking energy: -161.679 Base-Backbone interact. energy: -0.011 local terms energy: -160.461765 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -587.691706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.691706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.868096 (E_RNA) where: Base-Base interactions energy: -425.250 where: short stacking energy: -160.803 Base-Backbone interact. energy: -0.005 local terms energy: -162.613198 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -577.130012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.130012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.196324 (E_RNA) where: Base-Base interactions energy: -422.446 where: short stacking energy: -158.378 Base-Backbone interact. energy: 0.543 local terms energy: -155.293217 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -575.769256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.769256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.949657 (E_RNA) where: Base-Base interactions energy: -423.592 where: short stacking energy: -156.341 Base-Backbone interact. energy: -0.003 local terms energy: -152.354732 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -548.820328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.820328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.896627 (E_RNA) where: Base-Base interactions energy: -410.756 where: short stacking energy: -149.536 Base-Backbone interact. energy: -0.408 local terms energy: -137.732081 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -44.191 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: 7, replica: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -561.894930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.894930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.494997 (E_RNA) where: Base-Base interactions energy: -417.861 where: short stacking energy: -153.077 Base-Backbone interact. energy: -0.001 local terms energy: -144.633209 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -518.421166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.421166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.966885 (E_RNA) where: Base-Base interactions energy: -390.606 where: short stacking energy: -147.502 Base-Backbone interact. energy: -0.928 local terms energy: -133.597182 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -41.917 Dist. restrs. and SS energy: 4.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.165 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -488.641168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.641168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.057610 (E_RNA) where: Base-Base interactions energy: -363.088 where: short stacking energy: -131.941 Base-Backbone interact. energy: -1.052 local terms energy: -125.533185 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -40.226 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -400.951918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.951918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.730752 (E_RNA) where: Base-Base interactions energy: -294.024 where: short stacking energy: -106.328 Base-Backbone interact. energy: -1.561 local terms energy: -116.146514 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -31.357 Dist. restrs. and SS energy: 10.779 (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: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -599.995318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.995318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.059526 (E_RNA) where: Base-Base interactions energy: -439.153 where: short stacking energy: -166.202 Base-Backbone interact. energy: -0.001 local terms energy: -161.103694 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -51.889 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -598.538507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.538507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.734306 (E_RNA) where: Base-Base interactions energy: -434.416 where: short stacking energy: -163.342 Base-Backbone interact. energy: -0.001 local terms energy: -164.316980 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -589.653398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.653398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.849630 (E_RNA) where: Base-Base interactions energy: -429.620 where: short stacking energy: -165.049 Base-Backbone interact. energy: -0.000 local terms energy: -160.228928 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -576.085184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.085184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.288246 (E_RNA) where: Base-Base interactions energy: -417.581 where: short stacking energy: -156.754 Base-Backbone interact. energy: -0.122 local terms energy: -158.585100 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -48.722 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: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -554.075486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.075486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.417883 (E_RNA) where: Base-Base interactions energy: -403.317 where: short stacking energy: -152.225 Base-Backbone interact. energy: -0.048 local terms energy: -151.052799 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -551.372258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.372258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.839457 (E_RNA) where: Base-Base interactions energy: -404.878 where: short stacking energy: -153.866 Base-Backbone interact. energy: -0.388 local terms energy: -146.573155 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -46.612 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -550.740541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.740541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.122832 (E_RNA) where: Base-Base interactions energy: -405.805 where: short stacking energy: -150.468 Base-Backbone interact. energy: -0.039 local terms energy: -145.278665 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -506.938304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.938304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.923707 (E_RNA) where: Base-Base interactions energy: -378.257 where: short stacking energy: -140.611 Base-Backbone interact. energy: 3.022 local terms energy: -132.689568 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -43.599 Dist. restrs. and SS energy: 0.985 (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: 7 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -481.691857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.691857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.321953 (E_RNA) where: Base-Base interactions energy: -347.514 where: short stacking energy: -128.149 Base-Backbone interact. energy: -1.161 local terms energy: -138.653995 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: 5.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -398.989489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.989489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.990075 (E_RNA) where: Base-Base interactions energy: -288.177 where: short stacking energy: -104.574 Base-Backbone interact. energy: -1.200 local terms energy: -120.612952 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -34.040 Dist. restrs. and SS energy: 11.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -603.451371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.451371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.607810 (E_RNA) where: Base-Base interactions energy: -434.279 where: short stacking energy: -165.564 Base-Backbone interact. energy: -0.001 local terms energy: -170.730242 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -52.597 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.402 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -582.564478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.564478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.673620 (E_RNA) where: Base-Base interactions energy: -423.338 where: short stacking energy: -158.385 Base-Backbone interact. energy: -0.043 local terms energy: -160.414187 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -585.011500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.011500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.576052 (E_RNA) where: Base-Base interactions energy: -428.063 where: short stacking energy: -162.998 Base-Backbone interact. energy: -0.002 local terms energy: -157.510217 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -48.774 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: 4, replica: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -587.007615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.007615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.199852 (E_RNA) where: Base-Base interactions energy: -426.502 where: short stacking energy: -164.907 Base-Backbone interact. energy: -0.000 local terms energy: -160.697089 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -49.844 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: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -555.643695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.643695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.197828 (E_RNA) where: Base-Base interactions energy: -402.782 where: short stacking energy: -150.904 Base-Backbone interact. energy: -0.159 local terms energy: -153.256207 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -544.925242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.925242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.048946 (E_RNA) where: Base-Base interactions energy: -397.409 where: short stacking energy: -141.099 Base-Backbone interact. energy: -0.587 local terms energy: -147.052393 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -42.830 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -574.542420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.542420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.865181 (E_RNA) where: Base-Base interactions energy: -422.595 where: short stacking energy: -162.502 Base-Backbone interact. energy: -0.102 local terms energy: -152.167821 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -508.948274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.948274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.984115 (E_RNA) where: Base-Base interactions energy: -380.570 where: short stacking energy: -136.838 Base-Backbone interact. energy: -0.737 local terms energy: -129.008177 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -43.006 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -475.303751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.303751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.269190 (E_RNA) where: Base-Base interactions energy: -358.811 where: short stacking energy: -132.363 Base-Backbone interact. energy: 5.088 local terms energy: -128.906503 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -41.808 Dist. restrs. and SS energy: 6.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -396.360191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.360191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.359030 (E_RNA) where: Base-Base interactions energy: -285.788 where: short stacking energy: -101.481 Base-Backbone interact. energy: -0.486 local terms energy: -124.084612 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -29.081 Dist. restrs. and SS energy: 13.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -602.747607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.747607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.368093 (E_RNA) where: Base-Base interactions energy: -440.470 where: short stacking energy: -173.200 Base-Backbone interact. energy: -0.001 local terms energy: -162.897626 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -50.573 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: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -590.597326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.597326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.745321 (E_RNA) where: Base-Base interactions energy: -429.552 where: short stacking energy: -165.536 Base-Backbone interact. energy: -0.157 local terms energy: -161.037108 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -588.412348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.412348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.857352 (E_RNA) where: Base-Base interactions energy: -422.377 where: short stacking energy: -164.966 Base-Backbone interact. energy: -0.001 local terms energy: -167.317900 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -570.000262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.000262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.289518 (E_RNA) where: Base-Base interactions energy: -421.864 where: short stacking energy: -159.209 Base-Backbone interact. energy: -0.002 local terms energy: -148.423211 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -577.230637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.230637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.291091 (E_RNA) where: Base-Base interactions energy: -428.613 where: short stacking energy: -163.614 Base-Backbone interact. energy: -0.001 local terms energy: -148.676392 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -568.472777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.472777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.952047 (E_RNA) where: Base-Base interactions energy: -415.706 where: short stacking energy: -157.866 Base-Backbone interact. energy: -0.280 local terms energy: -152.966135 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -539.666719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.666719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.920606 (E_RNA) where: Base-Base interactions energy: -392.804 where: short stacking energy: -146.001 Base-Backbone interact. energy: -0.358 local terms energy: -146.758563 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -44.323 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -492.222625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.222625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.143995 (E_RNA) where: Base-Base interactions energy: -358.771 where: short stacking energy: -132.468 Base-Backbone interact. energy: -1.367 local terms energy: -138.514513 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -41.563 Dist. restrs. and SS energy: 5.921 (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: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -496.398979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.398979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.854167 (E_RNA) where: Base-Base interactions energy: -363.102 where: short stacking energy: -127.718 Base-Backbone interact. energy: -0.374 local terms energy: -137.564967 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -42.727 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.186 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -447.400577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.400577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.034838 (E_RNA) where: Base-Base interactions energy: -332.858 where: short stacking energy: -116.991 Base-Backbone interact. energy: -1.996 local terms energy: -116.180006 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -34.011 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -595.786598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.786598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.010315 (E_RNA) where: Base-Base interactions energy: -433.676 where: short stacking energy: -163.122 Base-Backbone interact. energy: -0.005 local terms energy: -162.329104 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -52.017 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -595.560978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.560978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.916864 (E_RNA) where: Base-Base interactions energy: -430.201 where: short stacking energy: -157.714 Base-Backbone interact. energy: -0.041 local terms energy: -166.684001 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -584.130903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.130903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.416542 (E_RNA) where: Base-Base interactions energy: -422.595 where: short stacking energy: -159.337 Base-Backbone interact. energy: -0.001 local terms energy: -161.982361 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -593.550706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.550706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.661855 (E_RNA) where: Base-Base interactions energy: -429.992 where: short stacking energy: -165.689 Base-Backbone interact. energy: -0.001 local terms energy: -163.668751 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -51.889 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: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -568.391590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.391590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.851170 (E_RNA) where: Base-Base interactions energy: -414.000 where: short stacking energy: -158.434 Base-Backbone interact. energy: -0.002 local terms energy: -154.849318 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -574.765729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.765729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.046864 (E_RNA) where: Base-Base interactions energy: -415.919 where: short stacking energy: -156.045 Base-Backbone interact. energy: -0.001 local terms energy: -159.126604 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -49.902 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: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -523.331285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.331285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.056410 (E_RNA) where: Base-Base interactions energy: -375.525 where: short stacking energy: -139.078 Base-Backbone interact. energy: 2.328 local terms energy: -150.859343 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -41.685 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -536.537649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.537649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.923079 (E_RNA) where: Base-Base interactions energy: -389.993 where: short stacking energy: -146.158 Base-Backbone interact. energy: -0.507 local terms energy: -146.987703 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -506.975820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.975820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.792489 (E_RNA) where: Base-Base interactions energy: -365.778 where: short stacking energy: -132.686 Base-Backbone interact. energy: -0.398 local terms energy: -144.498180 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -41.184 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.882 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -423.005896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.005896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.432718 (E_RNA) where: Base-Base interactions energy: -309.970 where: short stacking energy: -105.873 Base-Backbone interact. energy: -1.234 local terms energy: -117.228388 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -15.797 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -30.783 Dist. restrs. and SS energy: 5.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -599.891943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.891943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.969179 (E_RNA) where: Base-Base interactions energy: -430.538 where: short stacking energy: -165.000 Base-Backbone interact. energy: -0.001 local terms energy: -169.429947 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -51.000 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: 9 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -602.078908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.078908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.510162 (E_RNA) where: Base-Base interactions energy: -428.656 where: short stacking energy: -167.554 Base-Backbone interact. energy: -0.000 local terms energy: -173.854428 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -33.304 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -52.343 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: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -590.385069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.385069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.551189 (E_RNA) where: Base-Base interactions energy: -428.465 where: short stacking energy: -164.021 Base-Backbone interact. energy: -0.004 local terms energy: -162.322377 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -52.663 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -582.000600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.000600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.196041 (E_RNA) where: Base-Base interactions energy: -415.000 where: short stacking energy: -160.097 Base-Backbone interact. energy: -0.000 local terms energy: -167.195347 where: bonds (distance) C4'-P energy: -33.015 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -52.318 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -566.742851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.742851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.363476 (E_RNA) where: Base-Base interactions energy: -418.195 where: short stacking energy: -159.294 Base-Backbone interact. energy: -0.397 local terms energy: -148.770843 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -49.748 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: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -566.195548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.195548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.443808 (E_RNA) where: Base-Base interactions energy: -410.971 where: short stacking energy: -151.795 Base-Backbone interact. energy: -0.001 local terms energy: -155.472115 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -510.768654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.768654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.115109 (E_RNA) where: Base-Base interactions energy: -384.468 where: short stacking energy: -145.379 Base-Backbone interact. energy: -0.495 local terms energy: -130.321735 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -39.780 Dist. restrs. and SS energy: 4.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -516.499808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.499808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.319674 (E_RNA) where: Base-Base interactions energy: -374.438 where: short stacking energy: -134.499 Base-Backbone interact. energy: -0.124 local terms energy: -145.330395 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.573 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -526.556116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.556116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.137026 (E_RNA) where: Base-Base interactions energy: -382.580 where: short stacking energy: -142.026 Base-Backbone interact. energy: -0.347 local terms energy: -144.236614 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -44.568 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -434.569330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.569330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.092503 (E_RNA) where: Base-Base interactions energy: -327.080 where: short stacking energy: -135.293 Base-Backbone interact. energy: -0.375 local terms energy: -115.638093 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -36.316 Dist. restrs. and SS energy: 8.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -601.442959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.442959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.571780 (E_RNA) where: Base-Base interactions energy: -438.054 where: short stacking energy: -164.822 Base-Backbone interact. energy: -0.000 local terms energy: -163.517229 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -50.658 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: 108 Temperature: 0.950000 Total energy: -593.456135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.456135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.556832 (E_RNA) where: Base-Base interactions energy: -430.552 where: short stacking energy: -168.555 Base-Backbone interact. energy: -0.068 local terms energy: -162.937593 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -584.905628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.905628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.961706 (E_RNA) where: Base-Base interactions energy: -423.406 where: short stacking energy: -159.294 Base-Backbone interact. energy: -0.002 local terms energy: -162.785544 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -587.023510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.023510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.174496 (E_RNA) where: Base-Base interactions energy: -427.249 where: short stacking energy: -166.708 Base-Backbone interact. energy: -0.001 local terms energy: -159.923938 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -581.494794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.494794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.600492 (E_RNA) where: Base-Base interactions energy: -420.401 where: short stacking energy: -154.923 Base-Backbone interact. energy: -0.002 local terms energy: -161.198090 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -46.933 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: 108 Temperature: 1.150000 Total energy: -564.976539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.976539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.097241 (E_RNA) where: Base-Base interactions energy: -413.092 where: short stacking energy: -153.627 Base-Backbone interact. energy: -0.167 local terms energy: -151.837321 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -46.719 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: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -528.961723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.961723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.386475 (E_RNA) where: Base-Base interactions energy: -386.072 where: short stacking energy: -135.607 Base-Backbone interact. energy: -0.179 local terms energy: -143.911898 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -44.166 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -506.352328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.352328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.296635 (E_RNA) where: Base-Base interactions energy: -376.922 where: short stacking energy: -142.121 Base-Backbone interact. energy: -0.457 local terms energy: -132.275098 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -42.012 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.357 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -523.466056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.466056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.923739 (E_RNA) where: Base-Base interactions energy: -387.025 where: short stacking energy: -143.045 Base-Backbone interact. energy: -0.124 local terms energy: -136.774271 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -44.147 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -447.039258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.039258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.462530 (E_RNA) where: Base-Base interactions energy: -333.165 where: short stacking energy: -131.608 Base-Backbone interact. energy: -1.862 local terms energy: -120.435780 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -31.666 Dist. restrs. and SS energy: 8.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -596.452684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.452684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.736456 (E_RNA) where: Base-Base interactions energy: -432.650 where: short stacking energy: -160.657 Base-Backbone interact. energy: -0.127 local terms energy: -163.959762 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -52.057 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -591.164673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.164673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.306000 (E_RNA) where: Base-Base interactions energy: -433.127 where: short stacking energy: -163.545 Base-Backbone interact. energy: -0.588 local terms energy: -157.591015 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -50.453 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: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -586.161441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.161441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.395357 (E_RNA) where: Base-Base interactions energy: -420.841 where: short stacking energy: -162.625 Base-Backbone interact. energy: -0.002 local terms energy: -165.552523 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -577.632815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.632815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.811646 (E_RNA) where: Base-Base interactions energy: -417.676 where: short stacking energy: -158.393 Base-Backbone interact. energy: -0.029 local terms energy: -160.105760 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -575.204834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.204834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.416099 (E_RNA) where: Base-Base interactions energy: -426.082 where: short stacking energy: -162.015 Base-Backbone interact. energy: -0.163 local terms energy: -149.170447 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -52.646 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: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -537.670389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.670389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.785489 (E_RNA) where: Base-Base interactions energy: -399.665 where: short stacking energy: -142.953 Base-Backbone interact. energy: 1.422 local terms energy: -139.679336 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -572.137208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.137208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.317755 (E_RNA) where: Base-Base interactions energy: -424.631 where: short stacking energy: -163.781 Base-Backbone interact. energy: -0.001 local terms energy: -147.685900 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -51.019 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: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -526.745264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.745264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.131806 (E_RNA) where: Base-Base interactions energy: -393.621 where: short stacking energy: -142.577 Base-Backbone interact. energy: -0.437 local terms energy: -133.073252 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -44.488 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -482.748546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.748546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.525080 (E_RNA) where: Base-Base interactions energy: -362.022 where: short stacking energy: -131.869 Base-Backbone interact. energy: 1.465 local terms energy: -124.491379 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -36.392 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -436.328661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.328661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.823937 (E_RNA) where: Base-Base interactions energy: -326.876 where: short stacking energy: -118.517 Base-Backbone interact. energy: -0.760 local terms energy: -114.188896 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -34.402 Dist. restrs. and SS energy: 5.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -599.790480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.790480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.831663 (E_RNA) where: Base-Base interactions energy: -431.679 where: short stacking energy: -161.892 Base-Backbone interact. energy: -0.007 local terms energy: -168.197620 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -591.158590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.158590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.298511 (E_RNA) where: Base-Base interactions energy: -432.906 where: short stacking energy: -165.275 Base-Backbone interact. energy: -0.002 local terms energy: -158.390509 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -50.284 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: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -592.575269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.575269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.744787 (E_RNA) where: Base-Base interactions energy: -425.714 where: short stacking energy: -163.991 Base-Backbone interact. energy: -0.004 local terms energy: -167.026525 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -572.355196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.355196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.447375 (E_RNA) where: Base-Base interactions energy: -419.415 where: short stacking energy: -159.905 Base-Backbone interact. energy: -0.297 local terms energy: -152.735510 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -575.590731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.590731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.868196 (E_RNA) where: Base-Base interactions energy: -420.814 where: short stacking energy: -158.533 Base-Backbone interact. energy: -0.003 local terms energy: -155.050573 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -546.400198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.400198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.744086 (E_RNA) where: Base-Base interactions energy: -403.128 where: short stacking energy: -151.805 Base-Backbone interact. energy: -0.186 local terms energy: -144.829297 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -516.496415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.496415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.066835 (E_RNA) where: Base-Base interactions energy: -378.771 where: short stacking energy: -137.438 Base-Backbone interact. energy: -0.243 local terms energy: -138.053012 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -43.337 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -555.864197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.864197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.292951 (E_RNA) where: Base-Base interactions energy: -401.836 where: short stacking energy: -153.200 Base-Backbone interact. energy: -0.001 local terms energy: -154.455264 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -46.209 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -486.044803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.044803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.431879 (E_RNA) where: Base-Base interactions energy: -352.446 where: short stacking energy: -125.603 Base-Backbone interact. energy: 0.580 local terms energy: -136.176043 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -42.333 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -435.936029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.936029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.695981 (E_RNA) where: Base-Base interactions energy: -324.812 where: short stacking energy: -126.730 Base-Backbone interact. energy: -0.570 local terms energy: -115.314599 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -33.600 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: 1, replica: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -592.280043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.280043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.323355 (E_RNA) where: Base-Base interactions energy: -429.049 where: short stacking energy: -164.141 Base-Backbone interact. energy: -0.009 local terms energy: -163.265316 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -591.434506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.434506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.635098 (E_RNA) where: Base-Base interactions energy: -425.789 where: short stacking energy: -163.318 Base-Backbone interact. energy: -0.001 local terms energy: -166.459841 where: bonds (distance) C4'-P energy: -34.181 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -588.609343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.609343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.866791 (E_RNA) where: Base-Base interactions energy: -430.418 where: short stacking energy: -163.524 Base-Backbone interact. energy: -0.000 local terms energy: -159.253347 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -577.014620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.014620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.155200 (E_RNA) where: Base-Base interactions energy: -424.983 where: short stacking energy: -163.603 Base-Backbone interact. energy: -0.050 local terms energy: -152.122589 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -51.940 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -568.346764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.346764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.714361 (E_RNA) where: Base-Base interactions energy: -413.828 where: short stacking energy: -155.845 Base-Backbone interact. energy: -0.002 local terms energy: -157.408365 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.524 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -546.180082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.180082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.414690 (E_RNA) where: Base-Base interactions energy: -402.156 where: short stacking energy: -149.433 Base-Backbone interact. energy: -0.517 local terms energy: -143.741786 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -43.047 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -538.215221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.215221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.623638 (E_RNA) where: Base-Base interactions energy: -394.445 where: short stacking energy: -154.257 Base-Backbone interact. energy: 5.023 local terms energy: -149.954510 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -573.750579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.750579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.081222 (E_RNA) where: Base-Base interactions energy: -412.801 where: short stacking energy: -159.200 Base-Backbone interact. energy: -0.001 local terms energy: -161.279061 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -500.114051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.114051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.671130 (E_RNA) where: Base-Base interactions energy: -369.097 where: short stacking energy: -132.168 Base-Backbone interact. energy: 0.938 local terms energy: -132.511746 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -40.977 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -436.196101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.196101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.372481 (E_RNA) where: Base-Base interactions energy: -326.285 where: short stacking energy: -123.784 Base-Backbone interact. energy: -1.714 local terms energy: -112.374111 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -33.742 Dist. restrs. and SS energy: 4.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -606.440040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.440040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.566259 (E_RNA) where: Base-Base interactions energy: -436.334 where: short stacking energy: -166.849 Base-Backbone interact. energy: -0.001 local terms energy: -170.231794 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -52.386 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: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -590.762131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.762131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.775205 (E_RNA) where: Base-Base interactions energy: -428.016 where: short stacking energy: -157.753 Base-Backbone interact. energy: -0.002 local terms energy: -163.178069 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -588.758218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.758218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.855472 (E_RNA) where: Base-Base interactions energy: -428.108 where: short stacking energy: -159.661 Base-Backbone interact. energy: -0.001 local terms energy: -160.746593 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -579.705838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.705838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.116980 (E_RNA) where: Base-Base interactions energy: -421.024 where: short stacking energy: -164.434 Base-Backbone interact. energy: -0.002 local terms energy: -159.312587 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -51.846 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -543.576528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.576528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.680407 (E_RNA) where: Base-Base interactions energy: -398.650 where: short stacking energy: -150.576 Base-Backbone interact. energy: -0.803 local terms energy: -144.283746 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -42.489 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -562.499519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.499519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.650445 (E_RNA) where: Base-Base interactions energy: -409.640 where: short stacking energy: -152.813 Base-Backbone interact. energy: -0.022 local terms energy: -152.988662 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -572.290015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.290015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.461755 (E_RNA) where: Base-Base interactions energy: -416.295 where: short stacking energy: -157.571 Base-Backbone interact. energy: -0.001 local terms energy: -156.165222 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -50.427 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: 8, replica: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -533.265563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.265563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.564570 (E_RNA) where: Base-Base interactions energy: -403.303 where: short stacking energy: -153.607 Base-Backbone interact. energy: -0.089 local terms energy: -130.966843 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -497.612111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.612111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.418756 (E_RNA) where: Base-Base interactions energy: -365.463 where: short stacking energy: -126.580 Base-Backbone interact. energy: 2.914 local terms energy: -135.870031 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -41.429 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: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -427.048627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.048627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.371940 (E_RNA) where: Base-Base interactions energy: -312.262 where: short stacking energy: -120.486 Base-Backbone interact. energy: -0.943 local terms energy: -123.166927 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -30.601 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: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -596.675644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.675644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.377360 (E_RNA) where: Base-Base interactions energy: -427.713 where: short stacking energy: -165.207 Base-Backbone interact. energy: -0.000 local terms energy: -169.663745 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -51.982 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: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -592.913726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.913726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.223121 (E_RNA) where: Base-Base interactions energy: -429.702 where: short stacking energy: -162.200 Base-Backbone interact. energy: -0.008 local terms energy: -163.513837 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -50.962 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: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -589.973783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.973783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.184202 (E_RNA) where: Base-Base interactions energy: -433.977 where: short stacking energy: -163.413 Base-Backbone interact. energy: -0.239 local terms energy: -155.968653 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -575.085756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.085756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.139549 (E_RNA) where: Base-Base interactions energy: -418.309 where: short stacking energy: -153.502 Base-Backbone interact. energy: -0.216 local terms energy: -156.728354 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -557.175610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.175610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.580682 (E_RNA) where: Base-Base interactions energy: -406.708 where: short stacking energy: -154.344 Base-Backbone interact. energy: -0.330 local terms energy: -150.543221 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -25.197 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -46.330 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: 113 Temperature: 1.150000 Total energy: -564.161799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.161799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.410165 (E_RNA) where: Base-Base interactions energy: -421.549 where: short stacking energy: -160.265 Base-Backbone interact. energy: -0.238 local terms energy: -143.394895 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -558.152187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.152187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.194956 (E_RNA) where: Base-Base interactions energy: -411.484 where: short stacking energy: -154.824 Base-Backbone interact. energy: -0.006 local terms energy: -146.705156 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -522.439298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.439298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.682640 (E_RNA) where: Base-Base interactions energy: -391.018 where: short stacking energy: -143.705 Base-Backbone interact. energy: -0.012 local terms energy: -131.653217 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -486.261355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.261355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.823405 (E_RNA) where: Base-Base interactions energy: -361.077 where: short stacking energy: -127.265 Base-Backbone interact. energy: 2.100 local terms energy: -127.847063 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -36.460 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: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -436.550631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.550631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.680031 (E_RNA) where: Base-Base interactions energy: -309.778 where: short stacking energy: -108.442 Base-Backbone interact. energy: -0.196 local terms energy: -132.706839 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: 6.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -591.945022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.945022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.099115 (E_RNA) where: Base-Base interactions energy: -430.962 where: short stacking energy: -163.666 Base-Backbone interact. energy: -0.001 local terms energy: -161.136600 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -52.475 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -584.324621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.324621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.583460 (E_RNA) where: Base-Base interactions energy: -422.590 where: short stacking energy: -160.568 Base-Backbone interact. energy: -0.018 local terms energy: -161.975111 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -594.239231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.239231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.311920 (E_RNA) where: Base-Base interactions energy: -435.256 where: short stacking energy: -165.761 Base-Backbone interact. energy: -0.122 local terms energy: -159.160462 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -576.754737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.754737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.099356 (E_RNA) where: Base-Base interactions energy: -420.938 where: short stacking energy: -156.746 Base-Backbone interact. energy: -0.250 local terms energy: -155.911875 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -577.358385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.358385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.829140 (E_RNA) where: Base-Base interactions energy: -414.062 where: short stacking energy: -158.683 Base-Backbone interact. energy: -0.006 local terms energy: -163.760707 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -550.868166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.868166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.092906 (E_RNA) where: Base-Base interactions energy: -397.637 where: short stacking energy: -151.425 Base-Backbone interact. energy: -0.673 local terms energy: -152.782822 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -559.406240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.406240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.594212 (E_RNA) where: Base-Base interactions energy: -416.326 where: short stacking energy: -159.780 Base-Backbone interact. energy: -0.018 local terms energy: -143.249420 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -523.510238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.510238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.951518 (E_RNA) where: Base-Base interactions energy: -401.913 where: short stacking energy: -152.966 Base-Backbone interact. energy: 2.317 local terms energy: -124.355618 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -44.457 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: 9, replica: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -466.170393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.170393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.079665 (E_RNA) where: Base-Base interactions energy: -344.440 where: short stacking energy: -122.413 Base-Backbone interact. energy: 1.683 local terms energy: -125.322436 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -432.660374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.660374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.380240 (E_RNA) where: Base-Base interactions energy: -329.040 where: short stacking energy: -121.308 Base-Backbone interact. energy: 0.311 local terms energy: -111.651718 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -18.166 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -34.425 Dist. restrs. and SS energy: 7.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -588.893764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.893764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.181452 (E_RNA) where: Base-Base interactions energy: -429.811 where: short stacking energy: -160.189 Base-Backbone interact. energy: -0.000 local terms energy: -159.710350 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.288 (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: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -592.709409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.709409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.757759 (E_RNA) where: Base-Base interactions energy: -434.279 where: short stacking energy: -164.628 Base-Backbone interact. energy: -0.001 local terms energy: -158.477500 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -566.068014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.068014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.130025 (E_RNA) where: Base-Base interactions energy: -416.889 where: short stacking energy: -152.309 Base-Backbone interact. energy: -0.003 local terms energy: -149.237734 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -47.373 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: 115 Temperature: 1.050000 Total energy: -585.720371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.720371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.218797 (E_RNA) where: Base-Base interactions energy: -417.264 where: short stacking energy: -158.997 Base-Backbone interact. energy: -0.002 local terms energy: -168.953068 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -49.951 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: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -580.425638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.425638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.712089 (E_RNA) where: Base-Base interactions energy: -424.407 where: short stacking energy: -166.834 Base-Backbone interact. energy: -0.002 local terms energy: -156.302544 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -559.214758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.214758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.954109 (E_RNA) where: Base-Base interactions energy: -416.875 where: short stacking energy: -156.749 Base-Backbone interact. energy: -0.005 local terms energy: -144.115178 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -544.273583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.273583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.659734 (E_RNA) where: Base-Base interactions energy: -411.644 where: short stacking energy: -153.220 Base-Backbone interact. energy: -0.043 local terms energy: -133.418270 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -45.891 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -490.165378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.165378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.716876 (E_RNA) where: Base-Base interactions energy: -363.512 where: short stacking energy: -135.129 Base-Backbone interact. energy: 3.210 local terms energy: -130.414515 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -41.187 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -506.271388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.271388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.154262 (E_RNA) where: Base-Base interactions energy: -378.923 where: short stacking energy: -134.107 Base-Backbone interact. energy: 1.078 local terms energy: -129.309262 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -39.262 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: 115 Temperature: 1.350000 Total energy: -425.403524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.403524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.366716 (E_RNA) where: Base-Base interactions energy: -326.553 where: short stacking energy: -119.037 Base-Backbone interact. energy: -1.474 local terms energy: -103.340436 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -35.766 Dist. restrs. and SS energy: 5.963 (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: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -596.961676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.961676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.003503 (E_RNA) where: Base-Base interactions energy: -429.225 where: short stacking energy: -163.540 Base-Backbone interact. energy: -0.001 local terms energy: -167.778318 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -34.368 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -594.897842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.897842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.333962 (E_RNA) where: Base-Base interactions energy: -427.515 where: short stacking energy: -163.494 Base-Backbone interact. energy: -0.001 local terms energy: -167.818085 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -582.802380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.802380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.120881 (E_RNA) where: Base-Base interactions energy: -424.591 where: short stacking energy: -163.951 Base-Backbone interact. energy: -0.001 local terms energy: -158.527952 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -562.496678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.496678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.770556 (E_RNA) where: Base-Base interactions energy: -414.905 where: short stacking energy: -156.169 Base-Backbone interact. energy: -0.004 local terms energy: -147.861671 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -47.224 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: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -579.690577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.690577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.798148 (E_RNA) where: Base-Base interactions energy: -418.327 where: short stacking energy: -158.755 Base-Backbone interact. energy: -0.008 local terms energy: -161.463955 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -565.949261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.949261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.057868 (E_RNA) where: Base-Base interactions energy: -412.261 where: short stacking energy: -152.879 Base-Backbone interact. energy: -0.007 local terms energy: -153.789816 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -536.286947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.286947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.640170 (E_RNA) where: Base-Base interactions energy: -394.914 where: short stacking energy: -143.623 Base-Backbone interact. energy: -0.777 local terms energy: -141.038095 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -44.598 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -493.621475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.621475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.408810 (E_RNA) where: Base-Base interactions energy: -380.307 where: short stacking energy: -139.424 Base-Backbone interact. energy: -0.803 local terms energy: -118.356576 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -35.559 Dist. restrs. and SS energy: 4.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -500.364815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.364815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.174083 (E_RNA) where: Base-Base interactions energy: -375.570 where: short stacking energy: -144.426 Base-Backbone interact. energy: -0.016 local terms energy: -127.532107 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -42.500 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.944 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -421.697534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.697534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.884718 (E_RNA) where: Base-Base interactions energy: -319.336 where: short stacking energy: -112.657 Base-Backbone interact. energy: -1.140 local terms energy: -110.408708 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -31.327 Dist. restrs. and SS energy: 9.187 (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: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -598.906659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.906659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.225283 (E_RNA) where: Base-Base interactions energy: -437.716 where: short stacking energy: -170.079 Base-Backbone interact. energy: -0.082 local terms energy: -161.426905 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -49.990 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: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -589.119244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.119244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.676093 (E_RNA) where: Base-Base interactions energy: -417.388 where: short stacking energy: -158.182 Base-Backbone interact. energy: -0.003 local terms energy: -172.285121 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -48.880 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: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -579.702012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.702012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.780832 (E_RNA) where: Base-Base interactions energy: -422.669 where: short stacking energy: -159.632 Base-Backbone interact. energy: -0.032 local terms energy: -157.079423 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -49.707 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: 4, replica: 8 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -568.702046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.702046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.950312 (E_RNA) where: Base-Base interactions energy: -419.089 where: short stacking energy: -159.561 Base-Backbone interact. energy: -0.001 local terms energy: -149.861015 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -45.840 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -578.644636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.644636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.182322 (E_RNA) where: Base-Base interactions energy: -413.564 where: short stacking energy: -161.370 Base-Backbone interact. energy: -0.042 local terms energy: -165.576753 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -49.409 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: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -562.659479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.659479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.229622 (E_RNA) where: Base-Base interactions energy: -420.122 where: short stacking energy: -162.073 Base-Backbone interact. energy: -0.002 local terms energy: -143.105429 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -537.046063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.046063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.234634 (E_RNA) where: Base-Base interactions energy: -404.599 where: short stacking energy: -146.294 Base-Backbone interact. energy: -0.154 local terms energy: -132.911245 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -45.911 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -511.316643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.316643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.617874 (E_RNA) where: Base-Base interactions energy: -380.072 where: short stacking energy: -140.940 Base-Backbone interact. energy: -0.024 local terms energy: -131.521360 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -42.750 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -488.539065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.539065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.938800 (E_RNA) where: Base-Base interactions energy: -373.741 where: short stacking energy: -132.860 Base-Backbone interact. energy: 1.278 local terms energy: -117.422021 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -39.889 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -442.398377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.398377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.391153 (E_RNA) where: Base-Base interactions energy: -320.664 where: short stacking energy: -121.637 Base-Backbone interact. energy: -1.109 local terms energy: -130.617948 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -34.792 Dist. restrs. and SS energy: 9.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -597.871133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.871133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.060202 (E_RNA) where: Base-Base interactions energy: -436.556 where: short stacking energy: -164.529 Base-Backbone interact. energy: -0.002 local terms energy: -161.502180 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -51.802 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -587.090212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.090212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.274422 (E_RNA) where: Base-Base interactions energy: -427.286 where: short stacking energy: -165.564 Base-Backbone interact. energy: -0.000 local terms energy: -159.988487 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -576.769222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.769222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.283033 (E_RNA) where: Base-Base interactions energy: -420.973 where: short stacking energy: -162.801 Base-Backbone interact. energy: -0.009 local terms energy: -156.300778 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -51.436 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: 4, replica: 8 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -568.753668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.753668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.208722 (E_RNA) where: Base-Base interactions energy: -418.222 where: short stacking energy: -156.666 Base-Backbone interact. energy: -0.002 local terms energy: -150.985020 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -573.476620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.476620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.956782 (E_RNA) where: Base-Base interactions energy: -422.241 where: short stacking energy: -161.224 Base-Backbone interact. energy: -0.042 local terms energy: -151.794728 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -570.774596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.774596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.221044 (E_RNA) where: Base-Base interactions energy: -418.813 where: short stacking energy: -162.870 Base-Backbone interact. energy: -0.001 local terms energy: -152.407404 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -49.985 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: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -542.025090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.025090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.111466 (E_RNA) where: Base-Base interactions energy: -395.413 where: short stacking energy: -151.013 Base-Backbone interact. energy: -0.348 local terms energy: -146.349806 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -46.164 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: 8, replica: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -508.735907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.735907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.639309 (E_RNA) where: Base-Base interactions energy: -387.750 where: short stacking energy: -140.290 Base-Backbone interact. energy: -0.003 local terms energy: -121.885947 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -14.459 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -43.617 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -490.128971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.128971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.509931 (E_RNA) where: Base-Base interactions energy: -356.940 where: short stacking energy: -134.145 Base-Backbone interact. energy: -1.926 local terms energy: -136.642950 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -39.382 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: 118 Temperature: 1.350000 Total energy: -467.954608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.954608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.518520 (E_RNA) where: Base-Base interactions energy: -350.499 where: short stacking energy: -126.369 Base-Backbone interact. energy: -0.681 local terms energy: -120.338032 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -34.273 Dist. restrs. and SS energy: 3.564 (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: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -596.149569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.149569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.294982 (E_RNA) where: Base-Base interactions energy: -425.931 where: short stacking energy: -159.907 Base-Backbone interact. energy: -0.001 local terms energy: -170.476894 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -595.186161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.186161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.522807 (E_RNA) where: Base-Base interactions energy: -426.664 where: short stacking energy: -166.643 Base-Backbone interact. energy: -0.003 local terms energy: -168.855387 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -51.857 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: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -583.965849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.965849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.246031 (E_RNA) where: Base-Base interactions energy: -425.360 where: short stacking energy: -157.373 Base-Backbone interact. energy: -0.000 local terms energy: -158.885762 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -33.526 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -574.293521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.293521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.501369 (E_RNA) where: Base-Base interactions energy: -413.692 where: short stacking energy: -150.966 Base-Backbone interact. energy: -0.001 local terms energy: -160.808660 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -563.877036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.877036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.126668 (E_RNA) where: Base-Base interactions energy: -411.561 where: short stacking energy: -155.811 Base-Backbone interact. energy: -0.043 local terms energy: -152.522617 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -45.738 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -568.542903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.542903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.902104 (E_RNA) where: Base-Base interactions energy: -432.644 where: short stacking energy: -163.293 Base-Backbone interact. energy: -0.002 local terms energy: -136.256272 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -535.559552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.559552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.197756 (E_RNA) where: Base-Base interactions energy: -390.179 where: short stacking energy: -148.247 Base-Backbone interact. energy: -0.188 local terms energy: -145.831346 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -42.376 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -500.282005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.282005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.053734 (E_RNA) where: Base-Base interactions energy: -370.189 where: short stacking energy: -134.303 Base-Backbone interact. energy: 1.546 local terms energy: -132.410767 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -501.752930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.752930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.200715 (E_RNA) where: Base-Base interactions energy: -383.260 where: short stacking energy: -143.552 Base-Backbone interact. energy: -0.039 local terms energy: -118.901807 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -40.351 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -452.185672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.185672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.305718 (E_RNA) where: Base-Base interactions energy: -341.804 where: short stacking energy: -126.450 Base-Backbone interact. energy: -0.437 local terms energy: -116.065047 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -36.793 Dist. restrs. and SS energy: 6.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -600.098976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.098976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.227133 (E_RNA) where: Base-Base interactions energy: -434.288 where: short stacking energy: -167.607 Base-Backbone interact. energy: -0.000 local terms energy: -165.938909 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -592.203822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.203822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.698378 (E_RNA) where: Base-Base interactions energy: -428.056 where: short stacking energy: -162.962 Base-Backbone interact. energy: -0.122 local terms energy: -164.520194 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -51.093 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: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -595.567858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.567858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.699476 (E_RNA) where: Base-Base interactions energy: -429.039 where: short stacking energy: -169.833 Base-Backbone interact. energy: -0.005 local terms energy: -166.655316 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -49.241 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: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -576.529348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.529348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.813564 (E_RNA) where: Base-Base interactions energy: -418.687 where: short stacking energy: -159.129 Base-Backbone interact. energy: -0.000 local terms energy: -158.126187 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -49.835 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: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -576.390606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.390606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.535532 (E_RNA) where: Base-Base interactions energy: -416.349 where: short stacking energy: -156.075 Base-Backbone interact. energy: -0.240 local terms energy: -159.946657 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -562.906714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.906714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.113037 (E_RNA) where: Base-Base interactions energy: -416.788 where: short stacking energy: -162.163 Base-Backbone interact. energy: -0.020 local terms energy: -146.304740 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -514.021091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.021091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.648172 (E_RNA) where: Base-Base interactions energy: -375.897 where: short stacking energy: -135.870 Base-Backbone interact. energy: 5.084 local terms energy: -143.834640 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -42.667 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -528.057655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.057655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.956928 (E_RNA) where: Base-Base interactions energy: -393.864 where: short stacking energy: -151.233 Base-Backbone interact. energy: -0.295 local terms energy: -134.797960 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -44.447 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: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -508.268163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.268163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.860042 (E_RNA) where: Base-Base interactions energy: -369.736 where: short stacking energy: -134.344 Base-Backbone interact. energy: -0.003 local terms energy: -139.121408 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -42.959 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: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -431.134124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.134124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.210335 (E_RNA) where: Base-Base interactions energy: -328.444 where: short stacking energy: -133.411 Base-Backbone interact. energy: 4.328 local terms energy: -121.095004 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -38.406 Dist. restrs. and SS energy: 14.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -600.525340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.525340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.592132 (E_RNA) where: Base-Base interactions energy: -428.030 where: short stacking energy: -161.139 Base-Backbone interact. energy: -0.000 local terms energy: -172.562106 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -51.565 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: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -593.093702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.093702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.219278 (E_RNA) where: Base-Base interactions energy: -423.763 where: short stacking energy: -160.786 Base-Backbone interact. energy: -0.004 local terms energy: -169.452780 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -35.355 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -52.973 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: 3, replica: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -577.302261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.302261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.536092 (E_RNA) where: Base-Base interactions energy: -416.589 where: short stacking energy: -160.418 Base-Backbone interact. energy: -0.005 local terms energy: -160.941891 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -582.328285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.328285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.532974 (E_RNA) where: Base-Base interactions energy: -427.485 where: short stacking energy: -166.980 Base-Backbone interact. energy: -0.004 local terms energy: -155.043433 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -578.576218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.576218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.790422 (E_RNA) where: Base-Base interactions energy: -429.167 where: short stacking energy: -161.959 Base-Backbone interact. energy: -0.000 local terms energy: -149.622529 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -555.188427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.188427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.581604 (E_RNA) where: Base-Base interactions energy: -397.844 where: short stacking energy: -148.550 Base-Backbone interact. energy: -0.042 local terms energy: -157.696060 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -517.845734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.845734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.240919 (E_RNA) where: Base-Base interactions energy: -380.760 where: short stacking energy: -138.441 Base-Backbone interact. energy: 1.213 local terms energy: -141.694171 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 3.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -538.924859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.924859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.801569 (E_RNA) where: Base-Base interactions energy: -388.257 where: short stacking energy: -146.381 Base-Backbone interact. energy: -0.067 local terms energy: -151.477759 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -498.224028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.224028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.772857 (E_RNA) where: Base-Base interactions energy: -368.871 where: short stacking energy: -132.236 Base-Backbone interact. energy: 0.036 local terms energy: -129.938222 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -40.025 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -433.003377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.003377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.100265 (E_RNA) where: Base-Base interactions energy: -320.615 where: short stacking energy: -114.018 Base-Backbone interact. energy: 1.814 local terms energy: -124.299256 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -35.706 Dist. restrs. and SS energy: 10.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -592.101025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.101025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.514434 (E_RNA) where: Base-Base interactions energy: -420.648 where: short stacking energy: -160.725 Base-Backbone interact. energy: -0.000 local terms energy: -171.865570 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -36.332 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -52.254 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: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -596.874339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.874339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.997701 (E_RNA) where: Base-Base interactions energy: -432.459 where: short stacking energy: -163.341 Base-Backbone interact. energy: -0.002 local terms energy: -164.536540 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -52.776 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -589.240933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.240933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.426193 (E_RNA) where: Base-Base interactions energy: -430.232 where: short stacking energy: -158.937 Base-Backbone interact. energy: -0.122 local terms energy: -159.071412 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -572.606788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.606788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.845944 (E_RNA) where: Base-Base interactions energy: -416.285 where: short stacking energy: -156.969 Base-Backbone interact. energy: -0.002 local terms energy: -156.558917 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -581.984066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.984066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.046285 (E_RNA) where: Base-Base interactions energy: -427.854 where: short stacking energy: -166.751 Base-Backbone interact. energy: -0.001 local terms energy: -154.191502 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -49.615 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: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -560.065196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.065196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.382214 (E_RNA) where: Base-Base interactions energy: -395.237 where: short stacking energy: -151.851 Base-Backbone interact. energy: -0.052 local terms energy: -165.092914 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -557.866044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.866044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.357043 (E_RNA) where: Base-Base interactions energy: -407.282 where: short stacking energy: -154.682 Base-Backbone interact. energy: -0.005 local terms energy: -151.069531 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -504.612346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.612346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.329895 (E_RNA) where: Base-Base interactions energy: -376.462 where: short stacking energy: -136.389 Base-Backbone interact. energy: 2.095 local terms energy: -130.962123 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -41.615 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -483.594776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.594776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.286998 (E_RNA) where: Base-Base interactions energy: -342.208 where: short stacking energy: -127.076 Base-Backbone interact. energy: -0.022 local terms energy: -143.041558 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -43.142 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -421.057471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.057471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.561978 (E_RNA) where: Base-Base interactions energy: -296.969 where: short stacking energy: -114.242 Base-Backbone interact. energy: -1.450 local terms energy: -130.143059 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -39.345 Dist. restrs. and SS energy: 7.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -602.124188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.124188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.147574 (E_RNA) where: Base-Base interactions energy: -435.506 where: short stacking energy: -163.658 Base-Backbone interact. energy: -0.000 local terms energy: -166.641558 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -594.268246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.268246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.415980 (E_RNA) where: Base-Base interactions energy: -434.457 where: short stacking energy: -167.263 Base-Backbone interact. energy: -0.042 local terms energy: -159.916802 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -52.177 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -587.551552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.551552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.671307 (E_RNA) where: Base-Base interactions energy: -425.935 where: short stacking energy: -166.518 Base-Backbone interact. energy: -0.000 local terms energy: -161.735968 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -574.376494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.376494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.411163 (E_RNA) where: Base-Base interactions energy: -424.222 where: short stacking energy: -157.939 Base-Backbone interact. energy: -0.002 local terms energy: -150.187264 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -48.464 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: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -575.384332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.384332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.688756 (E_RNA) where: Base-Base interactions energy: -419.882 where: short stacking energy: -159.181 Base-Backbone interact. energy: -0.250 local terms energy: -155.557043 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -49.630 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: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -569.833689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.833689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.053960 (E_RNA) where: Base-Base interactions energy: -424.062 where: short stacking energy: -165.740 Base-Backbone interact. energy: -0.043 local terms energy: -145.949002 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -545.364205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.364205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.620487 (E_RNA) where: Base-Base interactions energy: -396.387 where: short stacking energy: -147.459 Base-Backbone interact. energy: -0.001 local terms energy: -149.233097 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -496.284764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.284764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.616839 (E_RNA) where: Base-Base interactions energy: -366.719 where: short stacking energy: -130.162 Base-Backbone interact. energy: 4.268 local terms energy: -134.165153 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -40.937 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -484.184748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.184748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.030361 (E_RNA) where: Base-Base interactions energy: -353.853 where: short stacking energy: -128.033 Base-Backbone interact. energy: -0.208 local terms energy: -134.968688 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 4.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -415.524572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.524572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.925976 (E_RNA) where: Base-Base interactions energy: -313.632 where: short stacking energy: -113.828 Base-Backbone interact. energy: -1.226 local terms energy: -116.068098 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -13.558 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -35.258 Dist. restrs. and SS energy: 15.401 (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: 124 Temperature: 0.900000 Total energy: -592.674114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.674114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.835785 (E_RNA) where: Base-Base interactions energy: -428.777 where: short stacking energy: -164.181 Base-Backbone interact. energy: -0.001 local terms energy: -164.058373 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -594.362972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.362972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.635026 (E_RNA) where: Base-Base interactions energy: -435.420 where: short stacking energy: -166.005 Base-Backbone interact. energy: -0.001 local terms energy: -159.213154 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -585.217261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.217261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.609710 (E_RNA) where: Base-Base interactions energy: -432.825 where: short stacking energy: -165.908 Base-Backbone interact. energy: -0.166 local terms energy: -152.618722 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -582.572295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.572295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.780389 (E_RNA) where: Base-Base interactions energy: -419.041 where: short stacking energy: -154.215 Base-Backbone interact. energy: -0.001 local terms energy: -163.738073 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -577.582892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.582892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.670135 (E_RNA) where: Base-Base interactions energy: -418.116 where: short stacking energy: -161.292 Base-Backbone interact. energy: -0.026 local terms energy: -159.528562 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -52.055 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: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -568.008450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.008450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.309669 (E_RNA) where: Base-Base interactions energy: -415.153 where: short stacking energy: -162.784 Base-Backbone interact. energy: -0.003 local terms energy: -153.154209 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -555.612241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.612241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.180391 (E_RNA) where: Base-Base interactions energy: -413.003 where: short stacking energy: -157.858 Base-Backbone interact. energy: -0.002 local terms energy: -143.174739 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -49.766 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: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -497.335648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.335648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.923328 (E_RNA) where: Base-Base interactions energy: -358.936 where: short stacking energy: -125.107 Base-Backbone interact. energy: -0.017 local terms energy: -139.970946 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -42.796 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -449.480018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.480018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.954621 (E_RNA) where: Base-Base interactions energy: -348.045 where: short stacking energy: -130.265 Base-Backbone interact. energy: -0.679 local terms energy: -112.229812 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -13.343 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -36.387 Dist. restrs. and SS energy: 11.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -490.672667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.672667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.239441 (E_RNA) where: Base-Base interactions energy: -373.393 where: short stacking energy: -138.041 Base-Backbone interact. energy: 2.708 local terms energy: -120.553649 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -39.505 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: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -593.852880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.852880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.116293 (E_RNA) where: Base-Base interactions energy: -432.808 where: short stacking energy: -166.236 Base-Backbone interact. energy: -0.000 local terms energy: -161.307510 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -602.174968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.174968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.336954 (E_RNA) where: Base-Base interactions energy: -433.535 where: short stacking energy: -162.836 Base-Backbone interact. energy: -0.003 local terms energy: -168.799618 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -36.922 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -583.492652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.492652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.024503 (E_RNA) where: Base-Base interactions energy: -431.810 where: short stacking energy: -165.073 Base-Backbone interact. energy: -0.280 local terms energy: -151.934107 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -49.742 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: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -583.717753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.717753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.150523 (E_RNA) where: Base-Base interactions energy: -423.069 where: short stacking energy: -161.147 Base-Backbone interact. energy: -0.001 local terms energy: -161.080704 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -49.725 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: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -568.854490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.854490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.474060 (E_RNA) where: Base-Base interactions energy: -417.570 where: short stacking energy: -158.467 Base-Backbone interact. energy: -0.049 local terms energy: -151.854527 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -574.922793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.922793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.882083 (E_RNA) where: Base-Base interactions energy: -416.642 where: short stacking energy: -161.889 Base-Backbone interact. energy: -0.007 local terms energy: -159.233719 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -545.058143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.058143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.830680 (E_RNA) where: Base-Base interactions energy: -410.289 where: short stacking energy: -153.751 Base-Backbone interact. energy: -0.288 local terms energy: -135.253340 where: bonds (distance) C4'-P energy: -12.647 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -45.984 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -499.378260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.378260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.351684 (E_RNA) where: Base-Base interactions energy: -375.367 where: short stacking energy: -139.684 Base-Backbone interact. energy: 5.789 local terms energy: -130.773445 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -429.824896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.824896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.706501 (E_RNA) where: Base-Base interactions energy: -315.555 where: short stacking energy: -109.706 Base-Backbone interact. energy: -0.696 local terms energy: -118.455463 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -31.044 Dist. restrs. and SS energy: 4.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -487.158901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.158901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.771515 (E_RNA) where: Base-Base interactions energy: -353.665 where: short stacking energy: -128.971 Base-Backbone interact. energy: -0.803 local terms energy: -134.303228 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -40.395 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -593.979400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.979400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.159113 (E_RNA) where: Base-Base interactions energy: -424.643 where: short stacking energy: -164.046 Base-Backbone interact. energy: -0.001 local terms energy: -169.515596 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -595.564513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.564513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.841447 (E_RNA) where: Base-Base interactions energy: -427.842 where: short stacking energy: -164.530 Base-Backbone interact. energy: 0.238 local terms energy: -168.237454 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -50.931 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: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -580.155093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.155093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.263693 (E_RNA) where: Base-Base interactions energy: -424.336 where: short stacking energy: -162.929 Base-Backbone interact. energy: -0.001 local terms energy: -155.926775 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -52.056 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -578.341330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.341330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.688556 (E_RNA) where: Base-Base interactions energy: -423.628 where: short stacking energy: -159.824 Base-Backbone interact. energy: -0.009 local terms energy: -155.052154 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -569.702911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.702911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.516534 (E_RNA) where: Base-Base interactions energy: -409.325 where: short stacking energy: -154.724 Base-Backbone interact. energy: -0.000 local terms energy: -161.191371 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -51.862 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -581.948124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.948124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.402735 (E_RNA) where: Base-Base interactions energy: -425.271 where: short stacking energy: -159.433 Base-Backbone interact. energy: -0.000 local terms energy: -157.131625 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -51.369 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: 126 Temperature: 1.200000 Total energy: -538.950926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.950926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.259516 (E_RNA) where: Base-Base interactions energy: -398.965 where: short stacking energy: -148.742 Base-Backbone interact. energy: 3.533 local terms energy: -143.828035 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -509.009386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.009386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.434508 (E_RNA) where: Base-Base interactions energy: -376.185 where: short stacking energy: -139.910 Base-Backbone interact. energy: -0.521 local terms energy: -132.728699 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -40.717 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: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -507.401494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.401494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.956856 (E_RNA) where: Base-Base interactions energy: -384.579 where: short stacking energy: -142.976 Base-Backbone interact. energy: -1.343 local terms energy: -122.301849 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -38.506 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -438.064219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.064219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.322065 (E_RNA) where: Base-Base interactions energy: -322.465 where: short stacking energy: -120.707 Base-Backbone interact. energy: 0.962 local terms energy: -125.818789 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -34.222 Dist. restrs. and SS energy: 9.258 (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: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -593.839668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.839668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.955006 (E_RNA) where: Base-Base interactions energy: -432.477 where: short stacking energy: -167.048 Base-Backbone interact. energy: -0.001 local terms energy: -161.477340 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -598.703075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.703075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.843354 (E_RNA) where: Base-Base interactions energy: -431.527 where: short stacking energy: -164.817 Base-Backbone interact. energy: -0.007 local terms energy: -167.309239 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -51.873 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -581.206732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.206732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.345352 (E_RNA) where: Base-Base interactions energy: -427.063 where: short stacking energy: -167.688 Base-Backbone interact. energy: -0.001 local terms energy: -154.281249 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -576.618552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.618552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.089687 (E_RNA) where: Base-Base interactions energy: -418.538 where: short stacking energy: -158.890 Base-Backbone interact. energy: -0.013 local terms energy: -158.539254 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -574.198922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.198922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.550972 (E_RNA) where: Base-Base interactions energy: -420.340 where: short stacking energy: -160.010 Base-Backbone interact. energy: -0.002 local terms energy: -154.209095 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -50.943 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: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -550.467245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.467245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.638454 (E_RNA) where: Base-Base interactions energy: -405.566 where: short stacking energy: -155.206 Base-Backbone interact. energy: -0.007 local terms energy: -145.065304 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -46.721 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: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -550.196379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.196379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.663041 (E_RNA) where: Base-Base interactions energy: -404.531 where: short stacking energy: -155.025 Base-Backbone interact. energy: -0.006 local terms energy: -146.125782 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -503.072094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.072094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.248057 (E_RNA) where: Base-Base interactions energy: -392.377 where: short stacking energy: -141.841 Base-Backbone interact. energy: -1.657 local terms energy: -109.429474 where: bonds (distance) C4'-P energy: -6.200 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -37.858 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -518.911483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.911483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.354790 (E_RNA) where: Base-Base interactions energy: -377.222 where: short stacking energy: -138.815 Base-Backbone interact. energy: -0.282 local terms energy: -143.050206 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -39.685 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -425.186588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.186588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.672489 (E_RNA) where: Base-Base interactions energy: -320.146 where: short stacking energy: -117.628 Base-Backbone interact. energy: 0.267 local terms energy: -112.793436 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -27.617 Dist. restrs. and SS energy: 7.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -591.311554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.311554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.507962 (E_RNA) where: Base-Base interactions energy: -424.864 where: short stacking energy: -166.236 Base-Backbone interact. energy: -0.001 local terms energy: -166.642320 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -49.399 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: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -593.544920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.544920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.288913 (E_RNA) where: Base-Base interactions energy: -435.313 where: short stacking energy: -168.503 Base-Backbone interact. energy: -0.000 local terms energy: -158.975315 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -52.138 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: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -591.537100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.537100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.792406 (E_RNA) where: Base-Base interactions energy: -434.121 where: short stacking energy: -167.821 Base-Backbone interact. energy: -0.001 local terms energy: -157.670264 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -52.179 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: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -580.671114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.671114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.688961 (E_RNA) where: Base-Base interactions energy: -415.246 where: short stacking energy: -158.944 Base-Backbone interact. energy: -0.122 local terms energy: -165.320859 where: bonds (distance) C4'-P energy: -32.822 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -560.594776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.594776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.255036 (E_RNA) where: Base-Base interactions energy: -403.342 where: short stacking energy: -148.574 Base-Backbone interact. energy: -0.220 local terms energy: -157.693230 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -44.596 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -565.935468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.935468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.022982 (E_RNA) where: Base-Base interactions energy: -410.437 where: short stacking energy: -158.385 Base-Backbone interact. energy: -0.001 local terms energy: -155.584784 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -51.963 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -500.987385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.987385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.957871 (E_RNA) where: Base-Base interactions energy: -376.332 where: short stacking energy: -139.067 Base-Backbone interact. energy: -1.299 local terms energy: -124.421822 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -550.910720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.910720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.341474 (E_RNA) where: Base-Base interactions energy: -417.946 where: short stacking energy: -160.149 Base-Backbone interact. energy: -0.003 local terms energy: -133.393341 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -492.907723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.907723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.693937 (E_RNA) where: Base-Base interactions energy: -355.364 where: short stacking energy: -128.954 Base-Backbone interact. energy: -0.230 local terms energy: -138.626315 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -40.062 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -431.089776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.089776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.807385 (E_RNA) where: Base-Base interactions energy: -320.065 where: short stacking energy: -119.788 Base-Backbone interact. energy: -1.180 local terms energy: -119.562683 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -34.995 Dist. restrs. and SS energy: 9.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -590.088556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.088556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.430671 (E_RNA) where: Base-Base interactions energy: -425.336 where: short stacking energy: -161.695 Base-Backbone interact. energy: -0.284 local terms energy: -164.810542 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -593.421407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.421407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.733460 (E_RNA) where: Base-Base interactions energy: -419.049 where: short stacking energy: -154.962 Base-Backbone interact. energy: -0.001 local terms energy: -174.684292 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -52.728 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -585.725057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.725057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.311522 (E_RNA) where: Base-Base interactions energy: -425.729 where: short stacking energy: -161.379 Base-Backbone interact. energy: -0.238 local terms energy: -160.344178 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -50.648 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: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -575.486388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.486388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.927323 (E_RNA) where: Base-Base interactions energy: -420.892 where: short stacking energy: -160.372 Base-Backbone interact. energy: -0.001 local terms energy: -155.034351 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -50.991 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: 2 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -564.627088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.627088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.146536 (E_RNA) where: Base-Base interactions energy: -417.343 where: short stacking energy: -162.101 Base-Backbone interact. energy: -0.001 local terms energy: -147.802807 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -45.258 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -560.475956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.475956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.039983 (E_RNA) where: Base-Base interactions energy: -404.986 where: short stacking energy: -153.061 Base-Backbone interact. energy: -0.185 local terms energy: -155.869579 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -47.476 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: 7, replica: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -506.127162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.127162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.459405 (E_RNA) where: Base-Base interactions energy: -380.186 where: short stacking energy: -132.685 Base-Backbone interact. energy: 5.116 local terms energy: -131.389512 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -39.706 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: 8, replica: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -547.911661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.911661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.491113 (E_RNA) where: Base-Base interactions energy: -402.380 where: short stacking energy: -155.206 Base-Backbone interact. energy: -0.003 local terms energy: -146.374675 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -46.513 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -468.809966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.809966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.579312 (E_RNA) where: Base-Base interactions energy: -353.966 where: short stacking energy: -129.032 Base-Backbone interact. energy: -0.351 local terms energy: -117.262037 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -36.030 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -427.382874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.382874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.547675 (E_RNA) where: Base-Base interactions energy: -304.550 where: short stacking energy: -109.448 Base-Backbone interact. energy: -0.697 local terms energy: -128.300513 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -34.011 Dist. restrs. and SS energy: 6.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -601.691064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.691064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.074742 (E_RNA) where: Base-Base interactions energy: -435.482 where: short stacking energy: -166.942 Base-Backbone interact. energy: -0.041 local terms energy: -166.551404 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -52.873 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -582.772097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.772097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.055401 (E_RNA) where: Base-Base interactions energy: -430.647 where: short stacking energy: -165.675 Base-Backbone interact. energy: -0.000 local terms energy: -152.407636 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -46.020 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -578.927143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.927143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.266532 (E_RNA) where: Base-Base interactions energy: -416.337 where: short stacking energy: -161.933 Base-Backbone interact. energy: -0.415 local terms energy: -162.513974 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -579.398211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.398211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.622418 (E_RNA) where: Base-Base interactions energy: -421.921 where: short stacking energy: -164.640 Base-Backbone interact. energy: -0.001 local terms energy: -157.701280 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -573.147564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.147564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.336841 (E_RNA) where: Base-Base interactions energy: -420.984 where: short stacking energy: -155.566 Base-Backbone interact. energy: -0.128 local terms energy: -152.224267 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -46.235 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: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -541.137691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.137691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.473497 (E_RNA) where: Base-Base interactions energy: -407.682 where: short stacking energy: -155.004 Base-Backbone interact. energy: -0.005 local terms energy: -133.786109 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -46.187 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: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -556.621618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.621618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.159344 (E_RNA) where: Base-Base interactions energy: -416.371 where: short stacking energy: -152.209 Base-Backbone interact. energy: -0.000 local terms energy: -140.787604 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -492.266182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.266182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.256632 (E_RNA) where: Base-Base interactions energy: -385.878 where: short stacking energy: -134.839 Base-Backbone interact. energy: 4.722 local terms energy: -112.100558 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -36.601 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -422.181236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.181236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.304029 (E_RNA) where: Base-Base interactions energy: -316.847 where: short stacking energy: -111.333 Base-Backbone interact. energy: -0.256 local terms energy: -110.201686 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -31.450 Dist. restrs. and SS energy: 5.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -479.647735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.647735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.816492 (E_RNA) where: Base-Base interactions energy: -356.712 where: short stacking energy: -130.825 Base-Backbone interact. energy: 1.726 local terms energy: -125.829704 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -38.799 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -599.383292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.383292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.483011 (E_RNA) where: Base-Base interactions energy: -441.020 where: short stacking energy: -167.088 Base-Backbone interact. energy: -0.000 local terms energy: -158.463138 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -49.966 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: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -595.037800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.037800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.399233 (E_RNA) where: Base-Base interactions energy: -432.854 where: short stacking energy: -164.762 Base-Backbone interact. energy: -0.002 local terms energy: -162.543376 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -579.365393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.365393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.534408 (E_RNA) where: Base-Base interactions energy: -417.417 where: short stacking energy: -155.258 Base-Backbone interact. energy: -0.001 local terms energy: -162.116577 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -51.632 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -580.020295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.020295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.185803 (E_RNA) where: Base-Base interactions energy: -425.347 where: short stacking energy: -158.886 Base-Backbone interact. energy: -0.001 local terms energy: -154.838545 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -50.630 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: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -574.540248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.540248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.060518 (E_RNA) where: Base-Base interactions energy: -418.132 where: short stacking energy: -156.255 Base-Backbone interact. energy: -0.172 local terms energy: -156.755823 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -49.660 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: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -562.740532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.740532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.189405 (E_RNA) where: Base-Base interactions energy: -417.319 where: short stacking energy: -159.142 Base-Backbone interact. energy: -0.001 local terms energy: -145.869847 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -539.114275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.114275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.837928 (E_RNA) where: Base-Base interactions energy: -403.133 where: short stacking energy: -149.709 Base-Backbone interact. energy: -0.003 local terms energy: -136.702530 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -10.031 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -506.159435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.159435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.501937 (E_RNA) where: Base-Base interactions energy: -388.226 where: short stacking energy: -137.654 Base-Backbone interact. energy: 3.141 local terms energy: -121.876295 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -431.475975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.475975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.845540 (E_RNA) where: Base-Base interactions energy: -324.083 where: short stacking energy: -120.748 Base-Backbone interact. energy: 0.093 local terms energy: -112.854797 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -32.112 Dist. restrs. and SS energy: 5.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -489.311310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.311310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.755323 (E_RNA) where: Base-Base interactions energy: -369.284 where: short stacking energy: -125.939 Base-Backbone interact. energy: -0.730 local terms energy: -119.742154 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -37.734 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: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -599.164252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.164252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.386349 (E_RNA) where: Base-Base interactions energy: -432.293 where: short stacking energy: -167.294 Base-Backbone interact. energy: 0.768 local terms energy: -167.861534 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -51.971 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: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -594.178374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.178374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.290111 (E_RNA) where: Base-Base interactions energy: -428.765 where: short stacking energy: -163.279 Base-Backbone interact. energy: -0.000 local terms energy: -165.524633 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -587.851053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.851053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.265736 (E_RNA) where: Base-Base interactions energy: -426.216 where: short stacking energy: -164.964 Base-Backbone interact. energy: -0.239 local terms energy: -161.810074 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -578.616046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.616046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.730279 (E_RNA) where: Base-Base interactions energy: -422.306 where: short stacking energy: -158.201 Base-Backbone interact. energy: -0.006 local terms energy: -156.419117 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -567.401598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.401598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.453126 (E_RNA) where: Base-Base interactions energy: -414.310 where: short stacking energy: -153.327 Base-Backbone interact. energy: -0.003 local terms energy: -153.140240 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -567.941466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.941466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.960736 (E_RNA) where: Base-Base interactions energy: -416.679 where: short stacking energy: -152.866 Base-Backbone interact. energy: -0.001 local terms energy: -151.281486 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -543.346108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.346108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.733398 (E_RNA) where: Base-Base interactions energy: -402.854 where: short stacking energy: -152.684 Base-Backbone interact. energy: -0.052 local terms energy: -140.827464 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -500.481706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.481706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.811960 (E_RNA) where: Base-Base interactions energy: -387.239 where: short stacking energy: -139.685 Base-Backbone interact. energy: 1.511 local terms energy: -115.344440 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -38.520 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -490.764303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.764303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.813429 (E_RNA) where: Base-Base interactions energy: -354.333 where: short stacking energy: -132.064 Base-Backbone interact. energy: -0.583 local terms energy: -137.897187 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -41.657 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -443.447428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.447428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.364005 (E_RNA) where: Base-Base interactions energy: -337.841 where: short stacking energy: -121.945 Base-Backbone interact. energy: -1.083 local terms energy: -114.439736 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -35.994 Dist. restrs. and SS energy: 9.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -609.116332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.116332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.358574 (E_RNA) where: Base-Base interactions energy: -434.359 where: short stacking energy: -165.421 Base-Backbone interact. energy: -0.291 local terms energy: -174.707705 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -53.592 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: 133 Temperature: 0.950000 Total energy: -587.778176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.778176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.940949 (E_RNA) where: Base-Base interactions energy: -423.615 where: short stacking energy: -158.811 Base-Backbone interact. energy: -0.001 local terms energy: -164.325835 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -581.892088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.892088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.485738 (E_RNA) where: Base-Base interactions energy: -420.629 where: short stacking energy: -157.035 Base-Backbone interact. energy: -0.001 local terms energy: -161.855676 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -47.879 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: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -584.763036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.763036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.022940 (E_RNA) where: Base-Base interactions energy: -420.054 where: short stacking energy: -162.262 Base-Backbone interact. energy: -0.173 local terms energy: -164.954945 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -568.047346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.047346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.212955 (E_RNA) where: Base-Base interactions energy: -414.870 where: short stacking energy: -154.493 Base-Backbone interact. energy: -0.031 local terms energy: -153.312258 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -49.839 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: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -567.133352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.133352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.278035 (E_RNA) where: Base-Base interactions energy: -417.091 where: short stacking energy: -165.061 Base-Backbone interact. energy: -0.001 local terms energy: -150.186484 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -541.287609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.287609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.867286 (E_RNA) where: Base-Base interactions energy: -404.820 where: short stacking energy: -155.247 Base-Backbone interact. energy: -0.001 local terms energy: -137.046770 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -511.630122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.630122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.885001 (E_RNA) where: Base-Base interactions energy: -369.366 where: short stacking energy: -136.666 Base-Backbone interact. energy: 1.756 local terms energy: -145.274771 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -42.843 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -491.370760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.370760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.778734 (E_RNA) where: Base-Base interactions energy: -364.141 where: short stacking energy: -131.458 Base-Backbone interact. energy: -0.516 local terms energy: -129.121889 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -42.737 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -425.020636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.020636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.691359 (E_RNA) where: Base-Base interactions energy: -316.912 where: short stacking energy: -118.339 Base-Backbone interact. energy: -0.723 local terms energy: -121.055960 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -33.296 Dist. restrs. and SS energy: 13.671 (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: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -610.306383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.306383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.533232 (E_RNA) where: Base-Base interactions energy: -433.018 where: short stacking energy: -164.884 Base-Backbone interact. energy: -0.000 local terms energy: -177.515286 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -33.758 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -601.323230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.323230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.515699 (E_RNA) where: Base-Base interactions energy: -432.241 where: short stacking energy: -166.903 Base-Backbone interact. energy: -0.000 local terms energy: -169.273776 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -591.788231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.788231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.126086 (E_RNA) where: Base-Base interactions energy: -433.948 where: short stacking energy: -164.102 Base-Backbone interact. energy: -0.290 local terms energy: -157.888236 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -51.777 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: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -579.927644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.927644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.153406 (E_RNA) where: Base-Base interactions energy: -425.920 where: short stacking energy: -163.809 Base-Backbone interact. energy: -0.323 local terms energy: -153.911020 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -567.605834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.605834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.913513 (E_RNA) where: Base-Base interactions energy: -413.578 where: short stacking energy: -160.946 Base-Backbone interact. energy: -0.250 local terms energy: -154.085816 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -50.522 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: 6, replica: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -573.349828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.349828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.685552 (E_RNA) where: Base-Base interactions energy: -411.822 where: short stacking energy: -155.021 Base-Backbone interact. energy: -0.181 local terms energy: -161.682030 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -49.286 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: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -530.583665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.583665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.097469 (E_RNA) where: Base-Base interactions energy: -387.851 where: short stacking energy: -149.443 Base-Backbone interact. energy: 2.035 local terms energy: -145.281598 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -503.388763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.388763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.840288 (E_RNA) where: Base-Base interactions energy: -373.567 where: short stacking energy: -131.415 Base-Backbone interact. energy: -1.106 local terms energy: -129.168040 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -37.954 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -476.065617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.065617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.407412 (E_RNA) where: Base-Base interactions energy: -348.951 where: short stacking energy: -129.888 Base-Backbone interact. energy: 0.106 local terms energy: -128.562633 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -40.113 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -453.262314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.262314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.897967 (E_RNA) where: Base-Base interactions energy: -347.532 where: short stacking energy: -125.791 Base-Backbone interact. energy: 0.174 local terms energy: -111.539966 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -35.914 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: 1, replica: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -601.545450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.545450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.037397 (E_RNA) where: Base-Base interactions energy: -434.694 where: short stacking energy: -166.946 Base-Backbone interact. energy: 0.362 local terms energy: -167.704721 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -592.948789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.948789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.088405 (E_RNA) where: Base-Base interactions energy: -433.600 where: short stacking energy: -166.761 Base-Backbone interact. energy: -0.074 local terms energy: -160.184323 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -593.131202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.131202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.383272 (E_RNA) where: Base-Base interactions energy: -426.503 where: short stacking energy: -163.811 Base-Backbone interact. energy: -0.002 local terms energy: -166.878316 where: bonds (distance) C4'-P energy: -34.009 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -572.803102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.803102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.067434 (E_RNA) where: Base-Base interactions energy: -422.121 where: short stacking energy: -160.836 Base-Backbone interact. energy: -0.001 local terms energy: -150.945598 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -568.023423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.023423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.116449 (E_RNA) where: Base-Base interactions energy: -413.277 where: short stacking energy: -148.773 Base-Backbone interact. energy: 0.168 local terms energy: -155.008270 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -555.419064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.419064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.545890 (E_RNA) where: Base-Base interactions energy: -408.552 where: short stacking energy: -156.534 Base-Backbone interact. energy: -0.129 local terms energy: -146.864650 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -46.289 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: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -564.078928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.078928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.568072 (E_RNA) where: Base-Base interactions energy: -408.181 where: short stacking energy: -155.024 Base-Backbone interact. energy: -0.239 local terms energy: -156.147475 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -501.938887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.938887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.993178 (E_RNA) where: Base-Base interactions energy: -370.705 where: short stacking energy: -136.995 Base-Backbone interact. energy: 6.340 local terms energy: -138.628041 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -40.535 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: 9, replica: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -486.417226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.417226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.291718 (E_RNA) where: Base-Base interactions energy: -363.475 where: short stacking energy: -138.966 Base-Backbone interact. energy: -0.076 local terms energy: -126.838060 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -419.685562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.685562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.577850 (E_RNA) where: Base-Base interactions energy: -296.952 where: short stacking energy: -109.218 Base-Backbone interact. energy: -0.493 local terms energy: -127.132834 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -35.648 Dist. restrs. and SS energy: 4.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -597.054262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.054262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.143355 (E_RNA) where: Base-Base interactions energy: -436.773 where: short stacking energy: -166.657 Base-Backbone interact. energy: -0.000 local terms energy: -160.370119 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -51.102 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: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -594.695599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.695599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.763397 (E_RNA) where: Base-Base interactions energy: -432.473 where: short stacking energy: -168.826 Base-Backbone interact. energy: -0.006 local terms energy: -162.284980 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -51.866 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -583.914724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.914724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.136371 (E_RNA) where: Base-Base interactions energy: -425.541 where: short stacking energy: -160.759 Base-Backbone interact. energy: -0.042 local terms energy: -158.553279 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -582.534150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.534150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.931618 (E_RNA) where: Base-Base interactions energy: -421.109 where: short stacking energy: -162.679 Base-Backbone interact. energy: -0.007 local terms energy: -161.816101 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -48.475 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: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -563.741637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.741637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.064912 (E_RNA) where: Base-Base interactions energy: -416.678 where: short stacking energy: -160.593 Base-Backbone interact. energy: -0.199 local terms energy: -147.188458 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -46.380 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: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -563.779093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.779093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.335413 (E_RNA) where: Base-Base interactions energy: -410.359 where: short stacking energy: -153.949 Base-Backbone interact. energy: -0.138 local terms energy: -153.838469 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -49.860 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: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -552.013231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.013231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.333925 (E_RNA) where: Base-Base interactions energy: -412.363 where: short stacking energy: -158.477 Base-Backbone interact. energy: -0.003 local terms energy: -139.967776 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -48.188 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: 8, replica: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -505.423136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.423136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.564069 (E_RNA) where: Base-Base interactions energy: -369.739 where: short stacking energy: -136.032 Base-Backbone interact. energy: 0.494 local terms energy: -136.732382 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -40.949 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -478.262940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.262940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.224500 (E_RNA) where: Base-Base interactions energy: -358.672 where: short stacking energy: -131.318 Base-Backbone interact. energy: -0.021 local terms energy: -122.582453 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -38.151 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -447.117704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.117704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.357909 (E_RNA) where: Base-Base interactions energy: -329.269 where: short stacking energy: -119.082 Base-Backbone interact. energy: -0.539 local terms energy: -123.549603 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: 6.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -603.578326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.578326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.745101 (E_RNA) where: Base-Base interactions energy: -435.942 where: short stacking energy: -160.817 Base-Backbone interact. energy: -0.005 local terms energy: -168.300193 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -52.901 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -602.409517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.409517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.746426 (E_RNA) where: Base-Base interactions energy: -441.697 where: short stacking energy: -171.529 Base-Backbone interact. energy: -0.001 local terms energy: -161.047886 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -51.019 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: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -593.781797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.781797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.016152 (E_RNA) where: Base-Base interactions energy: -431.776 where: short stacking energy: -167.913 Base-Backbone interact. energy: -0.002 local terms energy: -162.238000 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -578.257263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.257263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.470048 (E_RNA) where: Base-Base interactions energy: -413.393 where: short stacking energy: -157.467 Base-Backbone interact. energy: -0.017 local terms energy: -165.060656 where: bonds (distance) C4'-P energy: -32.761 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -574.698834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.698834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.042793 (E_RNA) where: Base-Base interactions energy: -419.992 where: short stacking energy: -162.892 Base-Backbone interact. energy: -0.001 local terms energy: -155.049606 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -50.759 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: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -574.694508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.694508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.869941 (E_RNA) where: Base-Base interactions energy: -423.121 where: short stacking energy: -159.647 Base-Backbone interact. energy: -0.002 local terms energy: -151.747247 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -548.478894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.478894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.192094 (E_RNA) where: Base-Base interactions energy: -416.638 where: short stacking energy: -157.913 Base-Backbone interact. energy: -0.212 local terms energy: -133.100433 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -484.883994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.883994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.912132 (E_RNA) where: Base-Base interactions energy: -350.300 where: short stacking energy: -127.606 Base-Backbone interact. energy: -0.255 local terms energy: -138.356989 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -41.562 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: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -481.663641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.663641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.313411 (E_RNA) where: Base-Base interactions energy: -359.549 where: short stacking energy: -130.886 Base-Backbone interact. energy: -0.742 local terms energy: -123.324705 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -11.350 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -452.591797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.591797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.569800 (E_RNA) where: Base-Base interactions energy: -333.493 where: short stacking energy: -121.460 Base-Backbone interact. energy: -1.230 local terms energy: -120.846683 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -37.277 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: 1, replica: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -601.827114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.827114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.988939 (E_RNA) where: Base-Base interactions energy: -435.863 where: short stacking energy: -170.326 Base-Backbone interact. energy: -0.001 local terms energy: -166.125058 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -594.565944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.565944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.740464 (E_RNA) where: Base-Base interactions energy: -429.603 where: short stacking energy: -164.155 Base-Backbone interact. energy: -0.000 local terms energy: -165.327428 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.175 (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: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -582.649822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.649822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.860607 (E_RNA) where: Base-Base interactions energy: -423.602 where: short stacking energy: -162.663 Base-Backbone interact. energy: -0.002 local terms energy: -159.256674 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -48.738 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: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -582.326552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.326552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.516258 (E_RNA) where: Base-Base interactions energy: -426.744 where: short stacking energy: -164.968 Base-Backbone interact. energy: -0.001 local terms energy: -155.771150 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -579.085917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.085917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.481984 (E_RNA) where: Base-Base interactions energy: -412.760 where: short stacking energy: -155.924 Base-Backbone interact. energy: -0.003 local terms energy: -166.719465 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -49.430 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: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -560.268980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.268980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.988094 (E_RNA) where: Base-Base interactions energy: -413.463 where: short stacking energy: -156.748 Base-Backbone interact. energy: -0.011 local terms energy: -147.513448 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -49.335 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: 138 Temperature: 1.200000 Total energy: -560.225322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.225322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.713679 (E_RNA) where: Base-Base interactions energy: -405.536 where: short stacking energy: -155.737 Base-Backbone interact. energy: -0.002 local terms energy: -155.175168 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -51.708 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: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -474.720038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.720038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.394396 (E_RNA) where: Base-Base interactions energy: -351.969 where: short stacking energy: -128.851 Base-Backbone interact. energy: -0.369 local terms energy: -127.056314 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 4.674 (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: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -466.607538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.607538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.022106 (E_RNA) where: Base-Base interactions energy: -354.263 where: short stacking energy: -131.505 Base-Backbone interact. energy: 0.945 local terms energy: -124.704195 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -35.635 Dist. restrs. and SS energy: 11.415 (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: 138 Temperature: 1.350000 Total energy: -464.707162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.707162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.160876 (E_RNA) where: Base-Base interactions energy: -357.757 where: short stacking energy: -130.000 Base-Backbone interact. energy: -1.127 local terms energy: -117.530579 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -11.732 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 10.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -593.114888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.114888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.351362 (E_RNA) where: Base-Base interactions energy: -429.198 where: short stacking energy: -166.048 Base-Backbone interact. energy: -0.083 local terms energy: -164.070730 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -50.562 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: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -593.988890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.988890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.257939 (E_RNA) where: Base-Base interactions energy: -430.054 where: short stacking energy: -165.936 Base-Backbone interact. energy: -0.001 local terms energy: -164.203165 where: bonds (distance) C4'-P energy: -33.909 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -572.885427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.885427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.940362 (E_RNA) where: Base-Base interactions energy: -419.966 where: short stacking energy: -159.855 Base-Backbone interact. energy: -0.084 local terms energy: -152.890065 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -577.132822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.132822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.435215 (E_RNA) where: Base-Base interactions energy: -422.835 where: short stacking energy: -165.213 Base-Backbone interact. energy: -0.002 local terms energy: -154.598146 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -584.693774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.693774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.173903 (E_RNA) where: Base-Base interactions energy: -420.784 where: short stacking energy: -163.158 Base-Backbone interact. energy: -0.126 local terms energy: -164.263987 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -562.693080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.693080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.893027 (E_RNA) where: Base-Base interactions energy: -420.807 where: short stacking energy: -156.405 Base-Backbone interact. energy: -0.002 local terms energy: -142.314349 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -565.017401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.017401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.404058 (E_RNA) where: Base-Base interactions energy: -413.315 where: short stacking energy: -155.494 Base-Backbone interact. energy: -0.001 local terms energy: -152.088475 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -466.903573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.903573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.257351 (E_RNA) where: Base-Base interactions energy: -340.740 where: short stacking energy: -124.311 Base-Backbone interact. energy: 1.264 local terms energy: -132.781939 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -35.798 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: 9, replica: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -465.006370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.006370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.642169 (E_RNA) where: Base-Base interactions energy: -334.796 where: short stacking energy: -114.392 Base-Backbone interact. energy: 1.619 local terms energy: -133.465249 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -37.810 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -497.952470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.952470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.437139 (E_RNA) where: Base-Base interactions energy: -366.894 where: short stacking energy: -128.822 Base-Backbone interact. energy: -1.230 local terms energy: -130.353734 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -39.417 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -599.340888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.340888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.500791 (E_RNA) where: Base-Base interactions energy: -431.583 where: short stacking energy: -167.161 Base-Backbone interact. energy: -0.003 local terms energy: -167.914372 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -592.495171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.495171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.534241 (E_RNA) where: Base-Base interactions energy: -425.098 where: short stacking energy: -159.461 Base-Backbone interact. energy: -0.001 local terms energy: -167.435450 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -52.443 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: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -579.520898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.520898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.925325 (E_RNA) where: Base-Base interactions energy: -418.273 where: short stacking energy: -163.762 Base-Backbone interact. energy: -0.006 local terms energy: -161.646587 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -36.228 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -50.018 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: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -580.301057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.301057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.381316 (E_RNA) where: Base-Base interactions energy: -430.013 where: short stacking energy: -165.912 Base-Backbone interact. energy: -0.001 local terms energy: -150.367336 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -580.658501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.658501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.803642 (E_RNA) where: Base-Base interactions energy: -426.175 where: short stacking energy: -165.649 Base-Backbone interact. energy: -0.001 local terms energy: -154.627577 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -565.833762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.833762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.115050 (E_RNA) where: Base-Base interactions energy: -415.241 where: short stacking energy: -157.253 Base-Backbone interact. energy: -0.004 local terms energy: -151.124380 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -504.651785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.651785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.418392 (E_RNA) where: Base-Base interactions energy: -381.975 where: short stacking energy: -141.136 Base-Backbone interact. energy: -0.382 local terms energy: -123.062243 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -14.943 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -40.018 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -550.220240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.220240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.826428 (E_RNA) where: Base-Base interactions energy: -404.378 where: short stacking energy: -152.434 Base-Backbone interact. energy: -0.002 local terms energy: -146.446400 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -47.257 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -504.145402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.145402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.878262 (E_RNA) where: Base-Base interactions energy: -387.443 where: short stacking energy: -143.876 Base-Backbone interact. energy: 4.015 local terms energy: -124.343464 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -38.370 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.893 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -457.216229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.216229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.747998 (E_RNA) where: Base-Base interactions energy: -337.183 where: short stacking energy: -129.602 Base-Backbone interact. energy: -0.179 local terms energy: -128.176834 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -33.071 Dist. restrs. and SS energy: 7.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -596.719190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.719190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.965950 (E_RNA) where: Base-Base interactions energy: -433.791 where: short stacking energy: -164.420 Base-Backbone interact. energy: -0.001 local terms energy: -163.174111 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -586.471583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.471583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.623741 (E_RNA) where: Base-Base interactions energy: -428.682 where: short stacking energy: -162.351 Base-Backbone interact. energy: -0.002 local terms energy: -157.939797 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -50.535 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: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -580.773166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.773166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.162243 (E_RNA) where: Base-Base interactions energy: -423.830 where: short stacking energy: -162.588 Base-Backbone interact. energy: -0.001 local terms energy: -157.330803 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -50.770 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: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -570.272903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.272903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.635218 (E_RNA) where: Base-Base interactions energy: -410.093 where: short stacking energy: -152.807 Base-Backbone interact. energy: -0.002 local terms energy: -160.540671 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -560.267695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.267695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.440034 (E_RNA) where: Base-Base interactions energy: -410.337 where: short stacking energy: -158.800 Base-Backbone interact. energy: -0.003 local terms energy: -150.099825 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -49.175 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: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -568.220502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.220502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.577614 (E_RNA) where: Base-Base interactions energy: -413.132 where: short stacking energy: -154.464 Base-Backbone interact. energy: -0.001 local terms energy: -155.444464 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -48.265 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: 141 Temperature: 1.200000 Total energy: -504.003519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.003519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.588607 (E_RNA) where: Base-Base interactions energy: -370.309 where: short stacking energy: -139.210 Base-Backbone interact. energy: -1.048 local terms energy: -134.231746 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -38.240 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -551.040691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.040691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.520555 (E_RNA) where: Base-Base interactions energy: -395.165 where: short stacking energy: -148.912 Base-Backbone interact. energy: -0.244 local terms energy: -156.111726 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -489.679396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.679396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.763779 (E_RNA) where: Base-Base interactions energy: -362.860 where: short stacking energy: -139.230 Base-Backbone interact. energy: 6.241 local terms energy: -138.479171 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -39.552 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.334 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -426.747757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.747757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.817764 (E_RNA) where: Base-Base interactions energy: -306.936 where: short stacking energy: -118.423 Base-Backbone interact. energy: -0.006 local terms energy: -130.989377 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -34.167 Dist. restrs. and SS energy: 9.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.113 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -609.408487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.408487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.768184 (E_RNA) where: Base-Base interactions energy: -439.104 where: short stacking energy: -168.827 Base-Backbone interact. energy: -0.000 local terms energy: -170.663912 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -585.572342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.572342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.908393 (E_RNA) where: Base-Base interactions energy: -426.992 where: short stacking energy: -162.266 Base-Backbone interact. energy: -0.004 local terms energy: -158.912056 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -53.350 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -580.925931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.925931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.249156 (E_RNA) where: Base-Base interactions energy: -423.924 where: short stacking energy: -154.495 Base-Backbone interact. energy: -0.001 local terms energy: -157.323715 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -51.534 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: 9 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -579.491518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.491518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.887778 (E_RNA) where: Base-Base interactions energy: -425.207 where: short stacking energy: -160.000 Base-Backbone interact. energy: -0.005 local terms energy: -154.675299 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -562.944214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.944214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.821076 (E_RNA) where: Base-Base interactions energy: -404.521 where: short stacking energy: -163.130 Base-Backbone interact. energy: -0.002 local terms energy: -159.298917 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -568.435814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.435814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.560875 (E_RNA) where: Base-Base interactions energy: -416.086 where: short stacking energy: -156.719 Base-Backbone interact. energy: -0.002 local terms energy: -152.472525 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -554.917394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.917394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.553740 (E_RNA) where: Base-Base interactions energy: -400.940 where: short stacking energy: -144.852 Base-Backbone interact. energy: -0.002 local terms energy: -154.611016 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -488.187228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.187228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.056680 (E_RNA) where: Base-Base interactions energy: -360.298 where: short stacking energy: -124.865 Base-Backbone interact. energy: -0.778 local terms energy: -129.981035 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -40.798 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -479.810564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.810564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.395582 (E_RNA) where: Base-Base interactions energy: -361.925 where: short stacking energy: -131.550 Base-Backbone interact. energy: 0.263 local terms energy: -119.843010 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -36.608 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -410.576765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.576765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.438300 (E_RNA) where: Base-Base interactions energy: -295.110 where: short stacking energy: -113.564 Base-Backbone interact. energy: -0.016 local terms energy: -123.769209 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -35.509 Dist. restrs. and SS energy: 6.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.457 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -600.332848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.332848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.607475 (E_RNA) where: Base-Base interactions energy: -440.575 where: short stacking energy: -170.193 Base-Backbone interact. energy: -0.010 local terms energy: -160.022565 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -592.789640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.789640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.983912 (E_RNA) where: Base-Base interactions energy: -434.788 where: short stacking energy: -168.606 Base-Backbone interact. energy: -0.032 local terms energy: -158.163106 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -50.004 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: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -594.981465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.981465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.175449 (E_RNA) where: Base-Base interactions energy: -437.293 where: short stacking energy: -162.709 Base-Backbone interact. energy: -0.123 local terms energy: -157.759383 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -48.104 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: 9 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -577.799694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.799694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.299911 (E_RNA) where: Base-Base interactions energy: -420.234 where: short stacking energy: -162.993 Base-Backbone interact. energy: -0.001 local terms energy: -158.065184 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -576.028412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.028412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.290554 (E_RNA) where: Base-Base interactions energy: -423.065 where: short stacking energy: -165.556 Base-Backbone interact. energy: -0.001 local terms energy: -153.225125 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -561.344083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.344083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.099353 (E_RNA) where: Base-Base interactions energy: -412.250 where: short stacking energy: -156.272 Base-Backbone interact. energy: -0.122 local terms energy: -149.727670 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -564.123530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.123530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.559443 (E_RNA) where: Base-Base interactions energy: -407.673 where: short stacking energy: -153.248 Base-Backbone interact. energy: -0.063 local terms energy: -156.823208 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -485.067738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.067738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.156087 (E_RNA) where: Base-Base interactions energy: -364.678 where: short stacking energy: -128.397 Base-Backbone interact. energy: 4.725 local terms energy: -126.202945 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -37.024 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: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -468.477912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.477912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.691531 (E_RNA) where: Base-Base interactions energy: -356.078 where: short stacking energy: -124.867 Base-Backbone interact. energy: -0.292 local terms energy: -118.321762 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 6.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -442.858112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.858112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.701407 (E_RNA) where: Base-Base interactions energy: -328.355 where: short stacking energy: -120.799 Base-Backbone interact. energy: 1.040 local terms energy: -126.385650 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: 10.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -600.632313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.632313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.056564 (E_RNA) where: Base-Base interactions energy: -430.101 where: short stacking energy: -163.230 Base-Backbone interact. energy: -0.082 local terms energy: -170.873674 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -51.992 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -593.424578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.424578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.733263 (E_RNA) where: Base-Base interactions energy: -432.614 where: short stacking energy: -167.833 Base-Backbone interact. energy: 0.003 local terms energy: -161.300822 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -586.095397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.095397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.237680 (E_RNA) where: Base-Base interactions energy: -425.232 where: short stacking energy: -165.430 Base-Backbone interact. energy: -0.001 local terms energy: -161.004945 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -49.640 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: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -572.426759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.426759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.741241 (E_RNA) where: Base-Base interactions energy: -422.743 where: short stacking energy: -160.622 Base-Backbone interact. energy: -0.011 local terms energy: -149.986560 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -48.252 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: 144 Temperature: 1.100000 Total energy: -583.687985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.687985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.936290 (E_RNA) where: Base-Base interactions energy: -431.076 where: short stacking energy: -169.349 Base-Backbone interact. energy: -0.003 local terms energy: -152.857580 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -50.050 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: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -565.991934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.991934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.255387 (E_RNA) where: Base-Base interactions energy: -425.231 where: short stacking energy: -160.705 Base-Backbone interact. energy: -0.001 local terms energy: -141.023629 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -50.177 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: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -550.015018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.015018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.367498 (E_RNA) where: Base-Base interactions energy: -401.327 where: short stacking energy: -150.684 Base-Backbone interact. energy: -0.004 local terms energy: -149.036853 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -47.596 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: 8, replica: 7 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -501.456655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.456655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.174236 (E_RNA) where: Base-Base interactions energy: -371.818 where: short stacking energy: -133.562 Base-Backbone interact. energy: 1.344 local terms energy: -131.699894 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -34.706 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -488.708677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.708677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.504232 (E_RNA) where: Base-Base interactions energy: -349.421 where: short stacking energy: -126.545 Base-Backbone interact. energy: 0.192 local terms energy: -142.474284 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -40.822 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -478.909021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.909021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.447880 (E_RNA) where: Base-Base interactions energy: -362.281 where: short stacking energy: -131.370 Base-Backbone interact. energy: -0.623 local terms energy: -119.544247 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -39.492 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -593.255283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.255283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.537003 (E_RNA) where: Base-Base interactions energy: -425.616 where: short stacking energy: -163.186 Base-Backbone interact. energy: -0.004 local terms energy: -167.917069 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -589.542365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.542365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.707877 (E_RNA) where: Base-Base interactions energy: -425.822 where: short stacking energy: -162.632 Base-Backbone interact. energy: -0.001 local terms energy: -163.884488 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -585.434949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.434949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.550898 (E_RNA) where: Base-Base interactions energy: -423.693 where: short stacking energy: -163.638 Base-Backbone interact. energy: -0.001 local terms energy: -161.856711 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -52.036 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: 4, replica: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -569.854337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.854337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.004760 (E_RNA) where: Base-Base interactions energy: -419.297 where: short stacking energy: -162.395 Base-Backbone interact. energy: -0.018 local terms energy: -150.690245 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -47.531 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: 145 Temperature: 1.100000 Total energy: -567.860870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.860870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.134336 (E_RNA) where: Base-Base interactions energy: -420.984 where: short stacking energy: -157.529 Base-Backbone interact. energy: -0.001 local terms energy: -147.149430 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -569.703281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.703281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.879411 (E_RNA) where: Base-Base interactions energy: -415.965 where: short stacking energy: -159.291 Base-Backbone interact. energy: -0.001 local terms energy: -153.913691 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -49.534 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: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -555.782832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.782832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.338430 (E_RNA) where: Base-Base interactions energy: -410.970 where: short stacking energy: -157.786 Base-Backbone interact. energy: -0.013 local terms energy: -145.355383 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -48.345 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: 8, replica: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -531.488488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.488488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.939295 (E_RNA) where: Base-Base interactions energy: -394.938 where: short stacking energy: -148.905 Base-Backbone interact. energy: 0.682 local terms energy: -137.683133 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -484.819048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.819048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.940890 (E_RNA) where: Base-Base interactions energy: -349.337 where: short stacking energy: -120.078 Base-Backbone interact. energy: -2.158 local terms energy: -134.446050 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -40.980 Dist. restrs. and SS energy: 1.122 (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: 145 Temperature: 1.350000 Total energy: -496.991983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.991983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.046938 (E_RNA) where: Base-Base interactions energy: -362.183 where: short stacking energy: -134.215 Base-Backbone interact. energy: -1.181 local terms energy: -137.683239 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -39.390 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: 1, replica: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -597.973383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.973383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.016949 (E_RNA) where: Base-Base interactions energy: -431.509 where: short stacking energy: -161.576 Base-Backbone interact. energy: -0.003 local terms energy: -166.504944 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -49.651 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: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -600.302281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.302281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.638659 (E_RNA) where: Base-Base interactions energy: -434.482 where: short stacking energy: -165.972 Base-Backbone interact. energy: -0.002 local terms energy: -166.154977 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -578.420024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.420024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.755957 (E_RNA) where: Base-Base interactions energy: -423.784 where: short stacking energy: -161.169 Base-Backbone interact. energy: -0.414 local terms energy: -154.557681 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -585.303942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.303942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.403986 (E_RNA) where: Base-Base interactions energy: -424.063 where: short stacking energy: -159.361 Base-Backbone interact. energy: -0.002 local terms energy: -161.339802 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -567.822157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.822157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.845361 (E_RNA) where: Base-Base interactions energy: -414.712 where: short stacking energy: -152.895 Base-Backbone interact. energy: -0.001 local terms energy: -153.132462 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -51.944 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -565.996607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.996607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.518052 (E_RNA) where: Base-Base interactions energy: -408.134 where: short stacking energy: -154.902 Base-Backbone interact. energy: -0.360 local terms energy: -158.023830 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -547.601393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.601393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.922245 (E_RNA) where: Base-Base interactions energy: -400.664 where: short stacking energy: -150.657 Base-Backbone interact. energy: -0.007 local terms energy: -147.286410 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -43.593 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -553.377232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.377232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.835462 (E_RNA) where: Base-Base interactions energy: -412.912 where: short stacking energy: -160.626 Base-Backbone interact. energy: -0.001 local terms energy: -140.922783 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -50.124 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: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -501.171908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.171908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.981845 (E_RNA) where: Base-Base interactions energy: -358.931 where: short stacking energy: -138.060 Base-Backbone interact. energy: -1.465 local terms energy: -141.586649 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -44.259 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -480.087737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.087737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.914469 (E_RNA) where: Base-Base interactions energy: -358.457 where: short stacking energy: -127.723 Base-Backbone interact. energy: -0.437 local terms energy: -122.020156 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -37.969 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -602.920234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.920234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.971605 (E_RNA) where: Base-Base interactions energy: -429.405 where: short stacking energy: -162.722 Base-Backbone interact. energy: -0.003 local terms energy: -173.563555 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -52.836 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: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -590.919858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.919858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.970022 (E_RNA) where: Base-Base interactions energy: -428.518 where: short stacking energy: -162.573 Base-Backbone interact. energy: -0.000 local terms energy: -162.451662 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -49.871 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: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -581.308576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.308576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.561852 (E_RNA) where: Base-Base interactions energy: -419.242 where: short stacking energy: -159.488 Base-Backbone interact. energy: -0.018 local terms energy: -162.301167 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -50.486 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: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -575.020286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.020286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.516298 (E_RNA) where: Base-Base interactions energy: -423.270 where: short stacking energy: -160.154 Base-Backbone interact. energy: -0.051 local terms energy: -152.195821 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -568.946842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.946842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.159593 (E_RNA) where: Base-Base interactions energy: -412.020 where: short stacking energy: -156.553 Base-Backbone interact. energy: -0.023 local terms energy: -157.116392 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -561.735276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.735276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.801551 (E_RNA) where: Base-Base interactions energy: -413.937 where: short stacking energy: -149.794 Base-Backbone interact. energy: -0.124 local terms energy: -148.513386 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -561.531558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.531558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.783097 (E_RNA) where: Base-Base interactions energy: -417.364 where: short stacking energy: -156.760 Base-Backbone interact. energy: -0.123 local terms energy: -144.295951 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -552.165177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.165177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.631099 (E_RNA) where: Base-Base interactions energy: -411.461 where: short stacking energy: -158.506 Base-Backbone interact. energy: -0.034 local terms energy: -141.135557 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -48.400 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: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -489.027321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.027321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.112667 (E_RNA) where: Base-Base interactions energy: -364.500 where: short stacking energy: -131.780 Base-Backbone interact. energy: 0.292 local terms energy: -128.905056 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -40.722 Dist. restrs. and SS energy: 4.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -492.042257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.042257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.890693 (E_RNA) where: Base-Base interactions energy: -359.300 where: short stacking energy: -129.868 Base-Backbone interact. energy: 2.210 local terms energy: -137.801047 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -39.009 Dist. restrs. and SS energy: 2.848 (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: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -594.875002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.875002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.100995 (E_RNA) where: Base-Base interactions energy: -426.638 where: short stacking energy: -162.296 Base-Backbone interact. energy: -0.021 local terms energy: -168.441467 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -52.331 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: 148 Temperature: 0.950000 Total energy: -589.298337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.298337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.404722 (E_RNA) where: Base-Base interactions energy: -424.469 where: short stacking energy: -160.695 Base-Backbone interact. energy: -0.002 local terms energy: -164.934389 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -592.196184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.196184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.413903 (E_RNA) where: Base-Base interactions energy: -425.713 where: short stacking energy: -157.093 Base-Backbone interact. energy: -0.001 local terms energy: -166.700044 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -582.901697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.901697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.073812 (E_RNA) where: Base-Base interactions energy: -426.649 where: short stacking energy: -165.996 Base-Backbone interact. energy: -0.008 local terms energy: -156.416323 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -564.060515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.060515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.411443 (E_RNA) where: Base-Base interactions energy: -413.980 where: short stacking energy: -155.156 Base-Backbone interact. energy: -0.002 local terms energy: -151.706951 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.277 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -556.873737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.873737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.010574 (E_RNA) where: Base-Base interactions energy: -406.347 where: short stacking energy: -152.101 Base-Backbone interact. energy: -0.001 local terms energy: -150.662629 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -565.851544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.851544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.233377 (E_RNA) where: Base-Base interactions energy: -410.332 where: short stacking energy: -161.649 Base-Backbone interact. energy: 0.203 local terms energy: -156.104268 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -553.507839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.507839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.827716 (E_RNA) where: Base-Base interactions energy: -401.623 where: short stacking energy: -151.620 Base-Backbone interact. energy: -0.000 local terms energy: -152.204358 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -498.796560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.796560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.139332 (E_RNA) where: Base-Base interactions energy: -367.871 where: short stacking energy: -137.758 Base-Backbone interact. energy: 1.143 local terms energy: -133.412085 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -39.290 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -490.074219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.074219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.328393 (E_RNA) where: Base-Base interactions energy: -372.643 where: short stacking energy: -132.754 Base-Backbone interact. energy: -1.373 local terms energy: -116.312743 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -36.812 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: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -597.523567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.523567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.542795 (E_RNA) where: Base-Base interactions energy: -432.433 where: short stacking energy: -164.569 Base-Backbone interact. energy: -0.011 local terms energy: -165.099221 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -52.238 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -598.077528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.077528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.556671 (E_RNA) where: Base-Base interactions energy: -428.980 where: short stacking energy: -164.239 Base-Backbone interact. energy: -0.001 local terms energy: -169.575819 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -586.402476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.402476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.428258 (E_RNA) where: Base-Base interactions energy: -423.175 where: short stacking energy: -155.824 Base-Backbone interact. energy: -0.001 local terms energy: -163.252421 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -50.161 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: 4, replica: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -569.950388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.950388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.049310 (E_RNA) where: Base-Base interactions energy: -410.484 where: short stacking energy: -151.620 Base-Backbone interact. energy: -0.053 local terms energy: -159.512739 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -568.846546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.846546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.323486 (E_RNA) where: Base-Base interactions energy: -419.594 where: short stacking energy: -159.741 Base-Backbone interact. energy: -0.002 local terms energy: -150.300588 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -569.654361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.654361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.973142 (E_RNA) where: Base-Base interactions energy: -411.874 where: short stacking energy: -156.605 Base-Backbone interact. energy: -0.002 local terms energy: -158.179091 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -567.407326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.407326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.710230 (E_RNA) where: Base-Base interactions energy: -416.657 where: short stacking energy: -156.711 Base-Backbone interact. energy: -0.031 local terms energy: -151.022298 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -47.880 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: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -554.289117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.289117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.509701 (E_RNA) where: Base-Base interactions energy: -410.442 where: short stacking energy: -163.872 Base-Backbone interact. energy: -0.001 local terms energy: -144.067038 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -497.078215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.078215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.994618 (E_RNA) where: Base-Base interactions energy: -380.981 where: short stacking energy: -146.525 Base-Backbone interact. energy: 2.616 local terms energy: -119.629198 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -500.797141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.797141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.533749 (E_RNA) where: Base-Base interactions energy: -379.759 where: short stacking energy: -137.908 Base-Backbone interact. energy: -1.225 local terms energy: -120.549666 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -16.053 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -39.567 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -598.267773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.267773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.356190 (E_RNA) where: Base-Base interactions energy: -435.447 where: short stacking energy: -162.640 Base-Backbone interact. energy: -0.001 local terms energy: -162.908377 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -597.759563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.759563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.810946 (E_RNA) where: Base-Base interactions energy: -429.085 where: short stacking energy: -164.301 Base-Backbone interact. energy: -0.000 local terms energy: -168.725311 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -48.848 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: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -579.118245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.118245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.642713 (E_RNA) where: Base-Base interactions energy: -415.417 where: short stacking energy: -158.089 Base-Backbone interact. energy: -0.001 local terms energy: -164.224436 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -579.289748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.289748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.553411 (E_RNA) where: Base-Base interactions energy: -420.678 where: short stacking energy: -159.327 Base-Backbone interact. energy: -0.021 local terms energy: -158.854962 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -574.766152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.766152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.950378 (E_RNA) where: Base-Base interactions energy: -418.682 where: short stacking energy: -159.880 Base-Backbone interact. energy: -0.044 local terms energy: -156.224506 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -47.623 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: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -548.581550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.581550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.903969 (E_RNA) where: Base-Base interactions energy: -403.418 where: short stacking energy: -147.579 Base-Backbone interact. energy: 1.114 local terms energy: -147.827501 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -47.876 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -556.386103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.386103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.860793 (E_RNA) where: Base-Base interactions energy: -405.008 where: short stacking energy: -155.476 Base-Backbone interact. energy: 1.431 local terms energy: -153.283620 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -50.864 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: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -569.632661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.632661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.881422 (E_RNA) where: Base-Base interactions energy: -411.808 where: short stacking energy: -156.798 Base-Backbone interact. energy: -0.004 local terms energy: -158.069032 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -501.228409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.228409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.766364 (E_RNA) where: Base-Base interactions energy: -370.983 where: short stacking energy: -131.576 Base-Backbone interact. energy: -0.186 local terms energy: -130.597225 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -9.704 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -41.319 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: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -470.465244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.465244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.938218 (E_RNA) where: Base-Base interactions energy: -342.200 where: short stacking energy: -117.851 Base-Backbone interact. energy: -0.370 local terms energy: -129.368796 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -39.777 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -606.975551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.975551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.061187 (E_RNA) where: Base-Base interactions energy: -442.373 where: short stacking energy: -168.994 Base-Backbone interact. energy: -0.000 local terms energy: -164.688391 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -53.518 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -590.416501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.416501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.602125 (E_RNA) where: Base-Base interactions energy: -440.341 where: short stacking energy: -168.503 Base-Backbone interact. energy: -0.004 local terms energy: -150.257805 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -584.597399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.597399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.675258 (E_RNA) where: Base-Base interactions energy: -425.055 where: short stacking energy: -161.919 Base-Backbone interact. energy: -0.001 local terms energy: -159.618687 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -580.379155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.379155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.409682 (E_RNA) where: Base-Base interactions energy: -424.965 where: short stacking energy: -161.382 Base-Backbone interact. energy: -0.001 local terms energy: -155.443714 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -50.202 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: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -572.026010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.026010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.196287 (E_RNA) where: Base-Base interactions energy: -419.323 where: short stacking energy: -157.056 Base-Backbone interact. energy: -0.018 local terms energy: -152.854433 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -561.077793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.077793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.277983 (E_RNA) where: Base-Base interactions energy: -415.536 where: short stacking energy: -153.594 Base-Backbone interact. energy: 0.217 local terms energy: -146.327190 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -557.258901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.258901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.440203 (E_RNA) where: Base-Base interactions energy: -415.963 where: short stacking energy: -158.948 Base-Backbone interact. energy: -0.009 local terms energy: -141.468097 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -50.111 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: 8, replica: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -569.966729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.966729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.355533 (E_RNA) where: Base-Base interactions energy: -413.932 where: short stacking energy: -158.091 Base-Backbone interact. energy: -0.004 local terms energy: -156.419797 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -462.995262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.995262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.299272 (E_RNA) where: Base-Base interactions energy: -351.365 where: short stacking energy: -124.399 Base-Backbone interact. energy: 6.390 local terms energy: -122.324206 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -37.790 Dist. restrs. and SS energy: 4.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -500.867740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.867740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.316885 (E_RNA) where: Base-Base interactions energy: -376.303 where: short stacking energy: -134.884 Base-Backbone interact. energy: -0.325 local terms energy: -124.689260 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -42.643 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -603.290637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.290637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.472961 (E_RNA) where: Base-Base interactions energy: -432.582 where: short stacking energy: -165.207 Base-Backbone interact. energy: -0.000 local terms energy: -170.890884 where: bonds (distance) C4'-P energy: -30.793 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -48.951 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: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -593.421119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.421119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.458056 (E_RNA) where: Base-Base interactions energy: -429.407 where: short stacking energy: -163.563 Base-Backbone interact. energy: -0.000 local terms energy: -164.050279 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -50.660 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: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -578.623107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.623107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.830166 (E_RNA) where: Base-Base interactions energy: -418.316 where: short stacking energy: -156.896 Base-Backbone interact. energy: -0.000 local terms energy: -160.514039 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -574.092988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.092988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.470893 (E_RNA) where: Base-Base interactions energy: -420.088 where: short stacking energy: -162.333 Base-Backbone interact. energy: -0.001 local terms energy: -154.382283 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -571.636289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.636289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.991785 (E_RNA) where: Base-Base interactions energy: -411.104 where: short stacking energy: -154.349 Base-Backbone interact. energy: 1.493 local terms energy: -162.380356 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -52.207 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -566.370640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.370640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.003050 (E_RNA) where: Base-Base interactions energy: -420.298 where: short stacking energy: -159.286 Base-Backbone interact. energy: -0.002 local terms energy: -147.569835 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -46.192 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -566.985361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.985361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.289058 (E_RNA) where: Base-Base interactions energy: -403.420 where: short stacking energy: -157.910 Base-Backbone interact. energy: -0.005 local terms energy: -163.864163 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -50.541 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: 152 Temperature: 1.250000 Total energy: -554.342653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.342653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.728699 (E_RNA) where: Base-Base interactions energy: -407.424 where: short stacking energy: -153.722 Base-Backbone interact. energy: -0.014 local terms energy: -147.291603 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -502.373122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.373122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.648355 (E_RNA) where: Base-Base interactions energy: -375.298 where: short stacking energy: -133.971 Base-Backbone interact. energy: -0.511 local terms energy: -126.838892 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -42.335 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: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -455.964961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.964961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.558877 (E_RNA) where: Base-Base interactions energy: -345.006 where: short stacking energy: -134.952 Base-Backbone interact. energy: -0.417 local terms energy: -116.135696 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 5.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -596.473767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.473767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.758536 (E_RNA) where: Base-Base interactions energy: -433.883 where: short stacking energy: -165.386 Base-Backbone interact. energy: -0.001 local terms energy: -162.874583 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -594.175505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.175505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.568745 (E_RNA) where: Base-Base interactions energy: -432.884 where: short stacking energy: -162.788 Base-Backbone interact. energy: -0.006 local terms energy: -161.679190 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -579.007334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.007334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.183622 (E_RNA) where: Base-Base interactions energy: -418.210 where: short stacking energy: -151.954 Base-Backbone interact. energy: -0.004 local terms energy: -160.969697 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -571.482112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.482112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.522406 (E_RNA) where: Base-Base interactions energy: -411.021 where: short stacking energy: -150.536 Base-Backbone interact. energy: 0.079 local terms energy: -160.580929 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -50.867 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -574.519984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.519984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.635637 (E_RNA) where: Base-Base interactions energy: -415.212 where: short stacking energy: -158.325 Base-Backbone interact. energy: -0.002 local terms energy: -159.421563 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -561.084956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.084956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.516295 (E_RNA) where: Base-Base interactions energy: -407.805 where: short stacking energy: -153.507 Base-Backbone interact. energy: -0.011 local terms energy: -153.902594 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -559.266256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.266256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.426862 (E_RNA) where: Base-Base interactions energy: -405.920 where: short stacking energy: -151.124 Base-Backbone interact. energy: -0.005 local terms energy: -153.501640 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -535.406303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.406303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.947623 (E_RNA) where: Base-Base interactions energy: -392.923 where: short stacking energy: -149.705 Base-Backbone interact. energy: -0.297 local terms energy: -142.726838 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -512.609654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.609654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.046162 (E_RNA) where: Base-Base interactions energy: -388.379 where: short stacking energy: -140.895 Base-Backbone interact. energy: -0.576 local terms energy: -124.091961 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -16.140 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -43.126 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -475.853312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.853312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.786355 (E_RNA) where: Base-Base interactions energy: -350.324 where: short stacking energy: -129.880 Base-Backbone interact. energy: -0.583 local terms energy: -126.879479 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -599.928158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.928158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.233099 (E_RNA) where: Base-Base interactions energy: -437.189 where: short stacking energy: -167.293 Base-Backbone interact. energy: -0.001 local terms energy: -163.042577 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -52.237 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: 154 Temperature: 0.950000 Total energy: -592.310423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.310423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.615198 (E_RNA) where: Base-Base interactions energy: -426.767 where: short stacking energy: -164.604 Base-Backbone interact. energy: -0.004 local terms energy: -165.844481 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -51.234 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -595.800608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.800608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.915338 (E_RNA) where: Base-Base interactions energy: -427.658 where: short stacking energy: -165.019 Base-Backbone interact. energy: -0.025 local terms energy: -168.232194 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -33.098 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -585.473096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.473096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.200151 (E_RNA) where: Base-Base interactions energy: -423.092 where: short stacking energy: -163.439 Base-Backbone interact. energy: -0.004 local terms energy: -163.104120 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -575.830450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.830450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.260729 (E_RNA) where: Base-Base interactions energy: -420.112 where: short stacking energy: -156.050 Base-Backbone interact. energy: -0.001 local terms energy: -156.147130 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -50.684 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: 154 Temperature: 1.150000 Total energy: -564.493995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.493995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.603080 (E_RNA) where: Base-Base interactions energy: -421.642 where: short stacking energy: -156.336 Base-Backbone interact. energy: -0.011 local terms energy: -142.952247 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -560.707942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.707942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.975518 (E_RNA) where: Base-Base interactions energy: -406.405 where: short stacking energy: -157.398 Base-Backbone interact. energy: -0.149 local terms energy: -154.421783 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -546.297942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.297942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.948478 (E_RNA) where: Base-Base interactions energy: -408.053 where: short stacking energy: -153.585 Base-Backbone interact. energy: -0.007 local terms energy: -138.888763 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -47.327 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -513.645315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.645315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.256994 (E_RNA) where: Base-Base interactions energy: -374.348 where: short stacking energy: -138.965 Base-Backbone interact. energy: -1.200 local terms energy: -138.709230 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -44.950 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -464.059270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.059270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.437913 (E_RNA) where: Base-Base interactions energy: -339.223 where: short stacking energy: -123.195 Base-Backbone interact. energy: -0.140 local terms energy: -131.075395 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -41.223 Dist. restrs. and SS energy: 6.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -591.966069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.966069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.256968 (E_RNA) where: Base-Base interactions energy: -430.972 where: short stacking energy: -162.554 Base-Backbone interact. energy: -0.002 local terms energy: -161.283657 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -589.840384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.840384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.034703 (E_RNA) where: Base-Base interactions energy: -424.533 where: short stacking energy: -161.123 Base-Backbone interact. energy: -0.001 local terms energy: -165.500093 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -51.893 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: 155 Temperature: 1.000000 Total energy: -583.277747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.277747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.473833 (E_RNA) where: Base-Base interactions energy: -427.602 where: short stacking energy: -162.398 Base-Backbone interact. energy: -0.168 local terms energy: -155.703062 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -582.513615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.513615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.826427 (E_RNA) where: Base-Base interactions energy: -431.222 where: short stacking energy: -165.355 Base-Backbone interact. energy: -0.022 local terms energy: -151.582143 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -566.590114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.590114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.681358 (E_RNA) where: Base-Base interactions energy: -411.894 where: short stacking energy: -152.210 Base-Backbone interact. energy: -0.001 local terms energy: -154.786864 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -46.692 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: 6, replica: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -561.145364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.145364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.776900 (E_RNA) where: Base-Base interactions energy: -419.581 where: short stacking energy: -161.520 Base-Backbone interact. energy: -0.002 local terms energy: -142.194644 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -49.999 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: 7, replica: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -555.633571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.633571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.001397 (E_RNA) where: Base-Base interactions energy: -411.764 where: short stacking energy: -155.765 Base-Backbone interact. energy: -0.010 local terms energy: -144.424322 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -529.394781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.394781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.653395 (E_RNA) where: Base-Base interactions energy: -395.459 where: short stacking energy: -143.356 Base-Backbone interact. energy: -0.239 local terms energy: -133.955439 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -49.109 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: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -510.117504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.117504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.581926 (E_RNA) where: Base-Base interactions energy: -373.724 where: short stacking energy: -134.757 Base-Backbone interact. energy: -0.300 local terms energy: -136.557782 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -45.530 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: 10, replica: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -477.341866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.341866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.040468 (E_RNA) where: Base-Base interactions energy: -354.596 where: short stacking energy: -121.659 Base-Backbone interact. energy: 1.012 local terms energy: -125.456066 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -36.757 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: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -595.416167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.416167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.772541 (E_RNA) where: Base-Base interactions energy: -425.781 where: short stacking energy: -157.850 Base-Backbone interact. energy: -0.032 local terms energy: -169.959760 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -52.122 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: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -589.873323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.873323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.093235 (E_RNA) where: Base-Base interactions energy: -430.832 where: short stacking energy: -166.707 Base-Backbone interact. energy: -0.000 local terms energy: -159.260560 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -587.163040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.163040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.842263 (E_RNA) where: Base-Base interactions energy: -425.446 where: short stacking energy: -167.079 Base-Backbone interact. energy: -0.158 local terms energy: -162.237734 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -51.261 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: 4, replica: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -574.060293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.060293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.378673 (E_RNA) where: Base-Base interactions energy: -413.553 where: short stacking energy: -154.391 Base-Backbone interact. energy: -0.002 local terms energy: -160.823651 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -569.128783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.128783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.235065 (E_RNA) where: Base-Base interactions energy: -426.399 where: short stacking energy: -159.153 Base-Backbone interact. energy: 0.588 local terms energy: -143.423153 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -45.762 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -560.919266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.919266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.515286 (E_RNA) where: Base-Base interactions energy: -407.930 where: short stacking energy: -151.188 Base-Backbone interact. energy: -0.042 local terms energy: -153.543260 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -555.299547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.299547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.618955 (E_RNA) where: Base-Base interactions energy: -396.582 where: short stacking energy: -150.349 Base-Backbone interact. energy: -0.006 local terms energy: -159.031527 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -543.092804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.092804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.463320 (E_RNA) where: Base-Base interactions energy: -397.706 where: short stacking energy: -149.534 Base-Backbone interact. energy: -0.008 local terms energy: -145.749058 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -503.532471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.532471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.068112 (E_RNA) where: Base-Base interactions energy: -368.856 where: short stacking energy: -136.938 Base-Backbone interact. energy: -0.236 local terms energy: -136.460364 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -450.144083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.144083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.329375 (E_RNA) where: Base-Base interactions energy: -327.902 where: short stacking energy: -110.877 Base-Backbone interact. energy: -0.636 local terms energy: -124.885505 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -601.523216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.523216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.771636 (E_RNA) where: Base-Base interactions energy: -434.433 where: short stacking energy: -168.083 Base-Backbone interact. energy: -0.244 local terms energy: -167.094724 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -52.644 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -604.477431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.477431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.503366 (E_RNA) where: Base-Base interactions energy: -433.020 where: short stacking energy: -164.012 Base-Backbone interact. energy: -0.001 local terms energy: -171.482620 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -585.878590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.878590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.145606 (E_RNA) where: Base-Base interactions energy: -423.135 where: short stacking energy: -160.817 Base-Backbone interact. energy: -0.003 local terms energy: -163.007809 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -577.030571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.030571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.128973 (E_RNA) where: Base-Base interactions energy: -426.396 where: short stacking energy: -159.491 Base-Backbone interact. energy: -0.005 local terms energy: -150.727707 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -580.055198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.055198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.244088 (E_RNA) where: Base-Base interactions energy: -421.506 where: short stacking energy: -161.087 Base-Backbone interact. energy: -0.239 local terms energy: -158.675172 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -556.818141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.818141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.190949 (E_RNA) where: Base-Base interactions energy: -409.870 where: short stacking energy: -154.899 Base-Backbone interact. energy: -0.003 local terms energy: -147.318315 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -13.908 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -48.014 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: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -573.807306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.807306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.225947 (E_RNA) where: Base-Base interactions energy: -422.069 where: short stacking energy: -161.348 Base-Backbone interact. energy: -0.004 local terms energy: -152.153195 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -532.179118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.179118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.547931 (E_RNA) where: Base-Base interactions energy: -385.372 where: short stacking energy: -151.932 Base-Backbone interact. energy: -0.371 local terms energy: -148.112443 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -531.779795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.779795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.367995 (E_RNA) where: Base-Base interactions energy: -390.816 where: short stacking energy: -149.482 Base-Backbone interact. energy: -0.224 local terms energy: -141.328048 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -46.365 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -458.956315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.956315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.858467 (E_RNA) where: Base-Base interactions energy: -333.840 where: short stacking energy: -124.897 Base-Backbone interact. energy: -0.119 local terms energy: -126.900064 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -19.682 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -38.209 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -596.054563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.054563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.194589 (E_RNA) where: Base-Base interactions energy: -431.998 where: short stacking energy: -167.597 Base-Backbone interact. energy: -0.041 local terms energy: -164.155189 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -53.508 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -589.039689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.039689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.494779 (E_RNA) where: Base-Base interactions energy: -429.490 where: short stacking energy: -162.876 Base-Backbone interact. energy: -0.002 local terms energy: -160.221137 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -587.589768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.589768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.810771 (E_RNA) where: Base-Base interactions energy: -423.347 where: short stacking energy: -162.463 Base-Backbone interact. energy: -0.002 local terms energy: -164.461955 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -51.200 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: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -578.345107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.345107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.559769 (E_RNA) where: Base-Base interactions energy: -422.302 where: short stacking energy: -158.298 Base-Backbone interact. energy: -0.004 local terms energy: -156.253215 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -567.558161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.558161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.235798 (E_RNA) where: Base-Base interactions energy: -411.533 where: short stacking energy: -154.871 Base-Backbone interact. energy: -0.791 local terms energy: -155.912262 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -561.835162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.835162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.212312 (E_RNA) where: Base-Base interactions energy: -417.067 where: short stacking energy: -165.189 Base-Backbone interact. energy: -0.001 local terms energy: -145.143876 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -562.156107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.156107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.449236 (E_RNA) where: Base-Base interactions energy: -417.017 where: short stacking energy: -158.518 Base-Backbone interact. energy: 0.049 local terms energy: -145.480843 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -509.440013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.440013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.110598 (E_RNA) where: Base-Base interactions energy: -376.884 where: short stacking energy: -138.164 Base-Backbone interact. energy: -0.026 local terms energy: -137.856547 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -42.196 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.655 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -527.459323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.459323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.489093 (E_RNA) where: Base-Base interactions energy: -400.316 where: short stacking energy: -146.527 Base-Backbone interact. energy: -0.003 local terms energy: -128.170516 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -46.469 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -492.854881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.854881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.770473 (E_RNA) where: Base-Base interactions energy: -364.908 where: short stacking energy: -129.213 Base-Backbone interact. energy: 3.330 local terms energy: -132.192104 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -40.595 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -599.457921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.457921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.720614 (E_RNA) where: Base-Base interactions energy: -435.871 where: short stacking energy: -169.480 Base-Backbone interact. energy: -0.000 local terms energy: -163.848826 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -588.039033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.039033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.163213 (E_RNA) where: Base-Base interactions energy: -431.276 where: short stacking energy: -163.850 Base-Backbone interact. energy: -0.022 local terms energy: -156.865170 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -593.085225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.085225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.397692 (E_RNA) where: Base-Base interactions energy: -423.182 where: short stacking energy: -157.626 Base-Backbone interact. energy: -0.028 local terms energy: -170.187675 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -51.747 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: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -578.737001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.737001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.818728 (E_RNA) where: Base-Base interactions energy: -421.804 where: short stacking energy: -160.624 Base-Backbone interact. energy: -0.000 local terms energy: -157.014053 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -49.843 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: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -567.214052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.214052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.610105 (E_RNA) where: Base-Base interactions energy: -422.276 where: short stacking energy: -156.487 Base-Backbone interact. energy: -0.015 local terms energy: -145.319612 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -46.203 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: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -589.619967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.619967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.747518 (E_RNA) where: Base-Base interactions energy: -424.702 where: short stacking energy: -158.049 Base-Backbone interact. energy: -0.003 local terms energy: -165.042923 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -37.235 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -50.917 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: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -556.437182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.437182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.562125 (E_RNA) where: Base-Base interactions energy: -415.480 where: short stacking energy: -151.821 Base-Backbone interact. energy: -0.010 local terms energy: -141.185008 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -541.639553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.639553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.941283 (E_RNA) where: Base-Base interactions energy: -401.661 where: short stacking energy: -148.343 Base-Backbone interact. energy: -0.003 local terms energy: -140.277568 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -46.167 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -503.635269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.635269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.062211 (E_RNA) where: Base-Base interactions energy: -371.037 where: short stacking energy: -140.202 Base-Backbone interact. energy: 0.093 local terms energy: -134.468904 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -41.171 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.351 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -471.764652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.764652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.904655 (E_RNA) where: Base-Base interactions energy: -351.457 where: short stacking energy: -128.547 Base-Backbone interact. energy: 1.240 local terms energy: -124.687507 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -36.541 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -609.660360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.660360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.682944 (E_RNA) where: Base-Base interactions energy: -443.211 where: short stacking energy: -169.931 Base-Backbone interact. energy: -0.238 local terms energy: -166.233437 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -587.174021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.174021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.441687 (E_RNA) where: Base-Base interactions energy: -433.292 where: short stacking energy: -164.591 Base-Backbone interact. energy: 1.146 local terms energy: -155.295385 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -50.438 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: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -581.482171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.482171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.628004 (E_RNA) where: Base-Base interactions energy: -423.050 where: short stacking energy: -160.778 Base-Backbone interact. energy: -0.001 local terms energy: -158.576562 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -579.562911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.562911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.941619 (E_RNA) where: Base-Base interactions energy: -419.298 where: short stacking energy: -158.225 Base-Backbone interact. energy: -0.027 local terms energy: -160.616941 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -51.075 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: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -578.591396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.591396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.757284 (E_RNA) where: Base-Base interactions energy: -424.899 where: short stacking energy: -163.298 Base-Backbone interact. energy: -0.001 local terms energy: -153.857371 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -51.990 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: 160 Temperature: 1.150000 Total energy: -568.680121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.680121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.805137 (E_RNA) where: Base-Base interactions energy: -413.709 where: short stacking energy: -155.605 Base-Backbone interact. energy: -0.001 local terms energy: -155.095582 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -558.272618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.272618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.425603 (E_RNA) where: Base-Base interactions energy: -412.475 where: short stacking energy: -154.966 Base-Backbone interact. energy: -0.001 local terms energy: -145.950052 where: bonds (distance) C4'-P energy: -13.490 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -545.738512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.738512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.125935 (E_RNA) where: Base-Base interactions energy: -406.267 where: short stacking energy: -150.970 Base-Backbone interact. energy: -0.003 local terms energy: -139.855552 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -504.752958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.752958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.527388 (E_RNA) where: Base-Base interactions energy: -386.200 where: short stacking energy: -139.066 Base-Backbone interact. energy: 0.823 local terms energy: -120.150891 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -36.304 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: 10, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -468.038308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.038308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.278499 (E_RNA) where: Base-Base interactions energy: -352.230 where: short stacking energy: -131.045 Base-Backbone interact. energy: 1.360 local terms energy: -121.408722 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -34.952 Dist. restrs. and SS energy: 4.240 (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: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -607.801438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.801438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.963282 (E_RNA) where: Base-Base interactions energy: -444.067 where: short stacking energy: -167.668 Base-Backbone interact. energy: -0.041 local terms energy: -163.855238 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -593.060590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.060590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.484792 (E_RNA) where: Base-Base interactions energy: -430.858 where: short stacking energy: -162.309 Base-Backbone interact. energy: -0.001 local terms energy: -162.625666 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -591.572129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.572129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.955462 (E_RNA) where: Base-Base interactions energy: -429.235 where: short stacking energy: -163.141 Base-Backbone interact. energy: -0.000 local terms energy: -162.720341 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -47.485 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: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -581.192177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.192177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.518307 (E_RNA) where: Base-Base interactions energy: -429.577 where: short stacking energy: -162.950 Base-Backbone interact. energy: -0.001 local terms energy: -151.940121 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -49.963 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: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -577.154458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.154458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.706617 (E_RNA) where: Base-Base interactions energy: -419.304 where: short stacking energy: -161.403 Base-Backbone interact. energy: -0.023 local terms energy: -158.379641 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -570.000498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.000498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.351385 (E_RNA) where: Base-Base interactions energy: -414.776 where: short stacking energy: -157.284 Base-Backbone interact. energy: -0.001 local terms energy: -155.574586 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -552.120469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.120469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.405080 (E_RNA) where: Base-Base interactions energy: -415.761 where: short stacking energy: -158.013 Base-Backbone interact. energy: -0.006 local terms energy: -136.638415 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -47.666 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: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -524.566460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.566460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.135919 (E_RNA) where: Base-Base interactions energy: -385.982 where: short stacking energy: -137.663 Base-Backbone interact. energy: -0.166 local terms energy: -138.987160 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -43.545 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: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -518.546045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.546045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.888205 (E_RNA) where: Base-Base interactions energy: -396.252 where: short stacking energy: -149.874 Base-Backbone interact. energy: 0.309 local terms energy: -122.945528 where: bonds (distance) C4'-P energy: -13.983 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -41.523 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: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -464.856600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.856600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.333737 (E_RNA) where: Base-Base interactions energy: -349.422 where: short stacking energy: -130.515 Base-Backbone interact. energy: -1.040 local terms energy: -115.871376 where: bonds (distance) C4'-P energy: -11.633 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -36.676 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -591.599118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.599118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.676101 (E_RNA) where: Base-Base interactions energy: -434.758 where: short stacking energy: -163.181 Base-Backbone interact. energy: -0.001 local terms energy: -156.917650 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -589.566457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.566457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.057796 (E_RNA) where: Base-Base interactions energy: -431.510 where: short stacking energy: -166.907 Base-Backbone interact. energy: -0.251 local terms energy: -158.296162 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -48.758 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: 3, replica: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -584.575832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.575832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.700532 (E_RNA) where: Base-Base interactions energy: -431.289 where: short stacking energy: -166.736 Base-Backbone interact. energy: -0.000 local terms energy: -153.410862 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -51.740 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -579.031777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.031777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.645237 (E_RNA) where: Base-Base interactions energy: -414.457 where: short stacking energy: -157.836 Base-Backbone interact. energy: -0.004 local terms energy: -165.184347 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -51.113 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: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -564.813147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.813147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.158575 (E_RNA) where: Base-Base interactions energy: -421.419 where: short stacking energy: -156.613 Base-Backbone interact. energy: -0.017 local terms energy: -145.416726 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.695 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -564.987384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.987384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.251928 (E_RNA) where: Base-Base interactions energy: -417.580 where: short stacking energy: -154.634 Base-Backbone interact. energy: -0.009 local terms energy: -147.663203 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -48.068 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: 162 Temperature: 1.200000 Total energy: -526.214844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.214844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.517514 (E_RNA) where: Base-Base interactions energy: -373.698 where: short stacking energy: -140.719 Base-Backbone interact. energy: -0.001 local terms energy: -154.667458 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 1.303 (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: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -562.355837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.355837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.721264 (E_RNA) where: Base-Base interactions energy: -412.555 where: short stacking energy: -152.282 Base-Backbone interact. energy: -0.004 local terms energy: -150.162839 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -49.738 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: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -539.880573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.880573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.013736 (E_RNA) where: Base-Base interactions energy: -388.340 where: short stacking energy: -144.469 Base-Backbone interact. energy: -0.008 local terms energy: -151.665825 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -46.975 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: 10, replica: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -488.443277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.443277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.548713 (E_RNA) where: Base-Base interactions energy: -360.019 where: short stacking energy: -134.135 Base-Backbone interact. energy: 2.206 local terms energy: -132.735522 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -36.712 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: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -592.632050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.632050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.907389 (E_RNA) where: Base-Base interactions energy: -437.983 where: short stacking energy: -164.911 Base-Backbone interact. energy: -0.002 local terms energy: -154.922092 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -49.787 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: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -596.322180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.322180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.646058 (E_RNA) where: Base-Base interactions energy: -428.957 where: short stacking energy: -165.248 Base-Backbone interact. energy: -0.002 local terms energy: -167.687059 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -51.639 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: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -577.622507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.622507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.044527 (E_RNA) where: Base-Base interactions energy: -425.355 where: short stacking energy: -166.175 Base-Backbone interact. energy: -0.006 local terms energy: -152.683418 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -576.188992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.188992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.378541 (E_RNA) where: Base-Base interactions energy: -427.220 where: short stacking energy: -162.561 Base-Backbone interact. energy: -0.001 local terms energy: -150.427480 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -52.522 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -580.814353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.814353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.047493 (E_RNA) where: Base-Base interactions energy: -418.744 where: short stacking energy: -158.966 Base-Backbone interact. energy: -0.150 local terms energy: -162.154140 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -52.126 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -526.805482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.805482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.142255 (E_RNA) where: Base-Base interactions energy: -410.169 where: short stacking energy: -154.572 Base-Backbone interact. energy: -0.008 local terms energy: -116.966093 where: bonds (distance) C4'-P energy: -12.127 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -44.633 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -562.242550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.242550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.325493 (E_RNA) where: Base-Base interactions energy: -413.986 where: short stacking energy: -160.191 Base-Backbone interact. energy: -0.004 local terms energy: -148.335061 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -50.206 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: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -546.832133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.832133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.959466 (E_RNA) where: Base-Base interactions energy: -398.914 where: short stacking energy: -150.832 Base-Backbone interact. energy: -0.009 local terms energy: -148.036924 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -52.086 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: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -500.532243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.532243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.156917 (E_RNA) where: Base-Base interactions energy: -376.899 where: short stacking energy: -140.534 Base-Backbone interact. energy: 0.312 local terms energy: -124.570043 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -41.625 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -461.328786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.328786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.348139 (E_RNA) where: Base-Base interactions energy: -350.889 where: short stacking energy: -131.314 Base-Backbone interact. energy: 0.184 local terms energy: -113.643780 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -13.220 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -40.669 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: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -594.950616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.950616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.978518 (E_RNA) where: Base-Base interactions energy: -429.169 where: short stacking energy: -158.566 Base-Backbone interact. energy: -0.001 local terms energy: -165.808072 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -48.958 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: 2, replica: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -597.616519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.616519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.739628 (E_RNA) where: Base-Base interactions energy: -431.158 where: short stacking energy: -162.343 Base-Backbone interact. energy: -0.000 local terms energy: -166.581911 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -52.587 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -583.555190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.555190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.615882 (E_RNA) where: Base-Base interactions energy: -426.191 where: short stacking energy: -162.215 Base-Backbone interact. energy: 0.219 local terms energy: -157.675849 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -581.544414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.544414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.748743 (E_RNA) where: Base-Base interactions energy: -423.915 where: short stacking energy: -159.268 Base-Backbone interact. energy: -0.001 local terms energy: -157.832723 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -51.598 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -572.578265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.578265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.990576 (E_RNA) where: Base-Base interactions energy: -420.537 where: short stacking energy: -159.253 Base-Backbone interact. energy: -0.002 local terms energy: -152.451804 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -49.275 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: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -539.041521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.041521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.151265 (E_RNA) where: Base-Base interactions energy: -402.358 where: short stacking energy: -149.482 Base-Backbone interact. energy: -0.002 local terms energy: -140.477601 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.687 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -551.599173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.599173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.931159 (E_RNA) where: Base-Base interactions energy: -399.318 where: short stacking energy: -151.508 Base-Backbone interact. energy: -0.123 local terms energy: -152.489900 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -48.579 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: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -546.924970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.924970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.074526 (E_RNA) where: Base-Base interactions energy: -402.041 where: short stacking energy: -149.285 Base-Backbone interact. energy: 0.550 local terms energy: -145.583660 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -48.810 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: 9, replica: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -486.683822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.683822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.164298 (E_RNA) where: Base-Base interactions energy: -354.229 where: short stacking energy: -132.200 Base-Backbone interact. energy: -0.193 local terms energy: -134.742919 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -35.969 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -502.929894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.929894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.354466 (E_RNA) where: Base-Base interactions energy: -381.606 where: short stacking energy: -137.884 Base-Backbone interact. energy: -0.724 local terms energy: -121.024434 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -11.562 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -42.429 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: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -598.152621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.152621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.349580 (E_RNA) where: Base-Base interactions energy: -436.409 where: short stacking energy: -167.856 Base-Backbone interact. energy: -0.001 local terms energy: -161.939743 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -52.714 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: 165 Temperature: 0.950000 Total energy: -593.140378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.140378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.267457 (E_RNA) where: Base-Base interactions energy: -434.620 where: short stacking energy: -164.675 Base-Backbone interact. energy: -0.004 local terms energy: -158.643397 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -51.435 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -594.246612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.246612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.480210 (E_RNA) where: Base-Base interactions energy: -432.866 where: short stacking energy: -164.751 Base-Backbone interact. energy: -0.000 local terms energy: -162.366769 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -582.761884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.761884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.946049 (E_RNA) where: Base-Base interactions energy: -425.628 where: short stacking energy: -162.074 Base-Backbone interact. energy: -0.000 local terms energy: -157.389728 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -568.653710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.653710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.704971 (E_RNA) where: Base-Base interactions energy: -409.875 where: short stacking energy: -154.465 Base-Backbone interact. energy: -0.000 local terms energy: -161.269403 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.440 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -562.240919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.240919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.906330 (E_RNA) where: Base-Base interactions energy: -403.312 where: short stacking energy: -151.384 Base-Backbone interact. energy: -0.001 local terms energy: -159.592600 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -534.673326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.673326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.388139 (E_RNA) where: Base-Base interactions energy: -398.139 where: short stacking energy: -149.420 Base-Backbone interact. energy: -0.052 local terms energy: -138.005158 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -45.672 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -550.190715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.190715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.589162 (E_RNA) where: Base-Base interactions energy: -405.081 where: short stacking energy: -154.162 Base-Backbone interact. energy: -0.003 local terms energy: -145.504696 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -485.393481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.393481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.389949 (E_RNA) where: Base-Base interactions energy: -359.079 where: short stacking energy: -131.587 Base-Backbone interact. energy: 1.249 local terms energy: -128.560497 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -512.074969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.074969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.792693 (E_RNA) where: Base-Base interactions energy: -378.434 where: short stacking energy: -139.237 Base-Backbone interact. energy: -0.003 local terms energy: -134.356251 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -44.792 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -596.890314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.890314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.018518 (E_RNA) where: Base-Base interactions energy: -428.768 where: short stacking energy: -160.403 Base-Backbone interact. energy: -0.043 local terms energy: -168.208488 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -586.373783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.373783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.626402 (E_RNA) where: Base-Base interactions energy: -424.685 where: short stacking energy: -162.701 Base-Backbone interact. energy: -0.057 local terms energy: -161.884038 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -598.966987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.966987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.039252 (E_RNA) where: Base-Base interactions energy: -429.778 where: short stacking energy: -159.909 Base-Backbone interact. energy: -0.004 local terms energy: -169.257258 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -575.918919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.918919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.066644 (E_RNA) where: Base-Base interactions energy: -418.413 where: short stacking energy: -159.395 Base-Backbone interact. energy: -0.241 local terms energy: -157.412206 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -48.152 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: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -575.341283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.341283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.471408 (E_RNA) where: Base-Base interactions energy: -421.831 where: short stacking energy: -157.932 Base-Backbone interact. energy: -0.002 local terms energy: -153.638417 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -49.367 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: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -567.935032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.935032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.293336 (E_RNA) where: Base-Base interactions energy: -413.718 where: short stacking energy: -163.352 Base-Backbone interact. energy: -0.006 local terms energy: -154.568915 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -562.894808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.894808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.271855 (E_RNA) where: Base-Base interactions energy: -408.814 where: short stacking energy: -156.847 Base-Backbone interact. energy: -0.001 local terms energy: -154.456194 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -49.987 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: 166 Temperature: 1.250000 Total energy: -544.410653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.410653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.634078 (E_RNA) where: Base-Base interactions energy: -407.769 where: short stacking energy: -153.897 Base-Backbone interact. energy: -0.047 local terms energy: -139.001860 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.184 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -512.616429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.616429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.399358 (E_RNA) where: Base-Base interactions energy: -379.977 where: short stacking energy: -144.811 Base-Backbone interact. energy: -0.006 local terms energy: -135.415977 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -43.184 Dist. restrs. and SS energy: 2.783 (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: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -473.921010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.921010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.811613 (E_RNA) where: Base-Base interactions energy: -375.845 where: short stacking energy: -140.065 Base-Backbone interact. energy: 2.446 local terms energy: -101.412985 where: bonds (distance) C4'-P energy: -6.825 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -38.333 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: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -594.937732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.937732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.312964 (E_RNA) where: Base-Base interactions energy: -431.293 where: short stacking energy: -162.658 Base-Backbone interact. energy: -0.000 local terms energy: -164.020072 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -605.354692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.354692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.403652 (E_RNA) where: Base-Base interactions energy: -438.530 where: short stacking energy: -164.046 Base-Backbone interact. energy: -0.004 local terms energy: -166.869537 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -50.299 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: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -581.241589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.241589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.685055 (E_RNA) where: Base-Base interactions energy: -424.993 where: short stacking energy: -161.316 Base-Backbone interact. energy: -0.001 local terms energy: -156.691374 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -577.033193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.033193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.265407 (E_RNA) where: Base-Base interactions energy: -416.161 where: short stacking energy: -159.584 Base-Backbone interact. energy: -0.001 local terms energy: -161.103285 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -49.511 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: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -567.973277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.973277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.386497 (E_RNA) where: Base-Base interactions energy: -409.815 where: short stacking energy: -154.979 Base-Backbone interact. energy: -0.000 local terms energy: -158.571783 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -585.570004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.570004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.838058 (E_RNA) where: Base-Base interactions energy: -427.795 where: short stacking energy: -162.456 Base-Backbone interact. energy: -0.000 local terms energy: -158.042526 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -557.652698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.652698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.977400 (E_RNA) where: Base-Base interactions energy: -411.862 where: short stacking energy: -154.609 Base-Backbone interact. energy: -0.002 local terms energy: -146.112687 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -527.523048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.523048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.104764 (E_RNA) where: Base-Base interactions energy: -394.131 where: short stacking energy: -148.857 Base-Backbone interact. energy: -0.017 local terms energy: -133.956597 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -41.452 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: 167 Temperature: 1.300000 Total energy: -536.950055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.950055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.362479 (E_RNA) where: Base-Base interactions energy: -395.728 where: short stacking energy: -152.121 Base-Backbone interact. energy: -0.280 local terms energy: -142.312529 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -484.487089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.487089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.438545 (E_RNA) where: Base-Base interactions energy: -367.880 where: short stacking energy: -136.246 Base-Backbone interact. energy: 3.890 local terms energy: -121.449257 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -38.072 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: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -601.791335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.791335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.357127 (E_RNA) where: Base-Base interactions energy: -431.472 where: short stacking energy: -164.463 Base-Backbone interact. energy: -0.003 local terms energy: -171.083991 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -595.593414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.593414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.804350 (E_RNA) where: Base-Base interactions energy: -435.390 where: short stacking energy: -166.682 Base-Backbone interact. energy: -0.026 local terms energy: -160.388472 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -582.944179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.944179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.257242 (E_RNA) where: Base-Base interactions energy: -429.990 where: short stacking energy: -163.159 Base-Backbone interact. energy: -0.123 local terms energy: -153.144704 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -50.596 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: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -576.779754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.779754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.865451 (E_RNA) where: Base-Base interactions energy: -418.475 where: short stacking energy: -155.576 Base-Backbone interact. energy: -0.003 local terms energy: -158.386695 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -49.229 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: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -575.818045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.818045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.935700 (E_RNA) where: Base-Base interactions energy: -413.630 where: short stacking energy: -156.751 Base-Backbone interact. energy: -0.001 local terms energy: -162.305493 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -577.333463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.333463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.713250 (E_RNA) where: Base-Base interactions energy: -429.298 where: short stacking energy: -159.423 Base-Backbone interact. energy: -0.001 local terms energy: -148.413722 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -49.203 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: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -559.469702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.469702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.238744 (E_RNA) where: Base-Base interactions energy: -405.550 where: short stacking energy: -158.278 Base-Backbone interact. energy: -0.037 local terms energy: -154.651820 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -520.143001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.143001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.644686 (E_RNA) where: Base-Base interactions energy: -378.995 where: short stacking energy: -145.444 Base-Backbone interact. energy: -0.282 local terms energy: -141.367473 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -43.696 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -540.060177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.060177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.972455 (E_RNA) where: Base-Base interactions energy: -394.362 where: short stacking energy: -144.656 Base-Backbone interact. energy: -0.029 local terms energy: -146.730460 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -443.136520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.136520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.608959 (E_RNA) where: Base-Base interactions energy: -326.319 where: short stacking energy: -116.096 Base-Backbone interact. energy: 0.278 local terms energy: -123.568631 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -35.582 Dist. restrs. and SS energy: 6.472 (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: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -597.623676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.623676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.800882 (E_RNA) where: Base-Base interactions energy: -437.034 where: short stacking energy: -168.633 Base-Backbone interact. energy: -0.001 local terms energy: -160.766423 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -51.014 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: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -590.545913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.545913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.699706 (E_RNA) where: Base-Base interactions energy: -424.182 where: short stacking energy: -161.012 Base-Backbone interact. energy: -0.001 local terms energy: -166.516328 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -588.449664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.449664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.568962 (E_RNA) where: Base-Base interactions energy: -420.702 where: short stacking energy: -156.807 Base-Backbone interact. energy: -0.001 local terms energy: -167.866627 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -52.188 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -575.847221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.847221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.932811 (E_RNA) where: Base-Base interactions energy: -418.790 where: short stacking energy: -160.752 Base-Backbone interact. energy: -0.049 local terms energy: -157.093411 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -50.353 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: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -569.672113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.672113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.776890 (E_RNA) where: Base-Base interactions energy: -416.956 where: short stacking energy: -157.665 Base-Backbone interact. energy: -0.001 local terms energy: -153.487831 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -561.700024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.700024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.199104 (E_RNA) where: Base-Base interactions energy: -413.035 where: short stacking energy: -151.494 Base-Backbone interact. energy: -0.160 local terms energy: -149.004327 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -46.245 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -563.671288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.671288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.060486 (E_RNA) where: Base-Base interactions energy: -411.394 where: short stacking energy: -157.518 Base-Backbone interact. energy: -0.017 local terms energy: -152.649973 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -549.557500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.557500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.944151 (E_RNA) where: Base-Base interactions energy: -406.251 where: short stacking energy: -156.593 Base-Backbone interact. energy: 0.923 local terms energy: -145.414573 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -46.779 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -537.500998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.500998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.785179 (E_RNA) where: Base-Base interactions energy: -401.597 where: short stacking energy: -150.576 Base-Backbone interact. energy: -0.003 local terms energy: -136.185036 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -46.130 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -470.799603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.799603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.251717 (E_RNA) where: Base-Base interactions energy: -335.251 where: short stacking energy: -120.334 Base-Backbone interact. energy: 0.287 local terms energy: -137.287644 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -39.438 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: 1, replica: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -594.269192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.269192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.454046 (E_RNA) where: Base-Base interactions energy: -424.815 where: short stacking energy: -165.938 Base-Backbone interact. energy: -0.003 local terms energy: -169.636293 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -52.472 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: 170 Temperature: 0.950000 Total energy: -587.647954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.647954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.816344 (E_RNA) where: Base-Base interactions energy: -419.900 where: short stacking energy: -163.104 Base-Backbone interact. energy: -0.001 local terms energy: -167.915171 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -583.907193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.907193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.191795 (E_RNA) where: Base-Base interactions energy: -430.045 where: short stacking energy: -164.432 Base-Backbone interact. energy: -0.001 local terms energy: -154.145448 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -50.892 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: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -586.791687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.791687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.895147 (E_RNA) where: Base-Base interactions energy: -425.365 where: short stacking energy: -160.910 Base-Backbone interact. energy: -0.007 local terms energy: -163.152866 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.630 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -566.479463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.479463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.611343 (E_RNA) where: Base-Base interactions energy: -415.890 where: short stacking energy: -160.690 Base-Backbone interact. energy: -0.001 local terms energy: -150.720638 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -572.144975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.144975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.676176 (E_RNA) where: Base-Base interactions energy: -420.325 where: short stacking energy: -160.935 Base-Backbone interact. energy: -0.001 local terms energy: -152.501356 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -553.034511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.034511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.174024 (E_RNA) where: Base-Base interactions energy: -409.969 where: short stacking energy: -152.232 Base-Backbone interact. energy: -0.584 local terms energy: -144.263460 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.642 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -553.990132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.990132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.457788 (E_RNA) where: Base-Base interactions energy: -415.110 where: short stacking energy: -160.830 Base-Backbone interact. energy: -0.009 local terms energy: -139.338841 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -48.998 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: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -544.373616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.373616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.532059 (E_RNA) where: Base-Base interactions energy: -406.646 where: short stacking energy: -157.301 Base-Backbone interact. energy: -0.579 local terms energy: -137.307472 where: bonds (distance) C4'-P energy: -12.029 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -484.341293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.341293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.788099 (E_RNA) where: Base-Base interactions energy: -362.626 where: short stacking energy: -129.700 Base-Backbone interact. energy: 0.178 local terms energy: -128.339778 where: bonds (distance) C4'-P energy: -14.229 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -38.493 Dist. restrs. and SS energy: 6.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -601.919098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.919098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.221804 (E_RNA) where: Base-Base interactions energy: -430.897 where: short stacking energy: -167.632 Base-Backbone interact. energy: -0.239 local terms energy: -171.086122 where: bonds (distance) C4'-P energy: -32.036 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -28.515 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: 2, replica: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -588.204724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.204724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.340602 (E_RNA) where: Base-Base interactions energy: -430.880 where: short stacking energy: -163.521 Base-Backbone interact. energy: -0.001 local terms energy: -157.460258 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -50.130 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: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -583.390605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.390605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.474549 (E_RNA) where: Base-Base interactions energy: -423.247 where: short stacking energy: -158.226 Base-Backbone interact. energy: -0.002 local terms energy: -160.225429 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -563.249473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.249473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.771495 (E_RNA) where: Base-Base interactions energy: -417.713 where: short stacking energy: -154.848 Base-Backbone interact. energy: -0.004 local terms energy: -146.054981 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -569.735819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.735819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.412072 (E_RNA) where: Base-Base interactions energy: -419.783 where: short stacking energy: -162.774 Base-Backbone interact. energy: -0.001 local terms energy: -151.976887 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.348 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -560.470859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.470859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.917976 (E_RNA) where: Base-Base interactions energy: -411.849 where: short stacking energy: -157.349 Base-Backbone interact. energy: -0.016 local terms energy: -149.620805 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -537.492326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.492326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.605693 (E_RNA) where: Base-Base interactions energy: -406.583 where: short stacking energy: -152.815 Base-Backbone interact. energy: -0.126 local terms energy: -131.777014 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -46.337 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -553.784502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.784502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.060269 (E_RNA) where: Base-Base interactions energy: -406.245 where: short stacking energy: -153.974 Base-Backbone interact. energy: -0.304 local terms energy: -147.511620 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -544.815806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.815806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.418355 (E_RNA) where: Base-Base interactions energy: -396.587 where: short stacking energy: -148.417 Base-Backbone interact. energy: -0.012 local terms energy: -148.819464 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -45.554 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: 10, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -460.894785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.894785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.330191 (E_RNA) where: Base-Base interactions energy: -327.329 where: short stacking energy: -118.254 Base-Backbone interact. energy: -0.692 local terms energy: -136.309158 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -35.505 Dist. restrs. and SS energy: 3.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -599.500111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.500111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.622940 (E_RNA) where: Base-Base interactions energy: -436.058 where: short stacking energy: -167.592 Base-Backbone interact. energy: -0.001 local terms energy: -163.563462 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -587.424808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.424808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.685571 (E_RNA) where: Base-Base interactions energy: -426.323 where: short stacking energy: -160.575 Base-Backbone interact. energy: -0.009 local terms energy: -161.353331 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -50.314 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: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -579.914358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.914358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.195105 (E_RNA) where: Base-Base interactions energy: -427.606 where: short stacking energy: -162.767 Base-Backbone interact. energy: -0.000 local terms energy: -152.588604 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -573.337360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.337360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.985336 (E_RNA) where: Base-Base interactions energy: -419.060 where: short stacking energy: -164.388 Base-Backbone interact. energy: -0.047 local terms energy: -154.878592 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -561.403992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.403992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.544030 (E_RNA) where: Base-Base interactions energy: -406.079 where: short stacking energy: -151.372 Base-Backbone interact. energy: 1.252 local terms energy: -158.515340 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.798 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -557.899763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.899763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.392880 (E_RNA) where: Base-Base interactions energy: -408.057 where: short stacking energy: -154.827 Base-Backbone interact. energy: -0.002 local terms energy: -150.334048 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -543.953206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.953206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.547707 (E_RNA) where: Base-Base interactions energy: -396.997 where: short stacking energy: -143.146 Base-Backbone interact. energy: -0.006 local terms energy: -147.544155 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -45.712 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: 8, replica: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -532.470792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.470792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.751085 (E_RNA) where: Base-Base interactions energy: -384.688 where: short stacking energy: -139.028 Base-Backbone interact. energy: -0.044 local terms energy: -149.354515 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -44.357 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -552.976336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.976336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.303096 (E_RNA) where: Base-Base interactions energy: -406.197 where: short stacking energy: -159.947 Base-Backbone interact. energy: -0.256 local terms energy: -146.849879 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -483.876603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.876603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.819650 (E_RNA) where: Base-Base interactions energy: -355.723 where: short stacking energy: -131.057 Base-Backbone interact. energy: 0.085 local terms energy: -129.182351 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -34.228 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: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -592.284350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.284350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.589774 (E_RNA) where: Base-Base interactions energy: -427.380 where: short stacking energy: -163.857 Base-Backbone interact. energy: -0.001 local terms energy: -165.500713 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -589.136268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.136268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.505067 (E_RNA) where: Base-Base interactions energy: -422.661 where: short stacking energy: -161.007 Base-Backbone interact. energy: -0.241 local terms energy: -166.602707 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -49.295 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: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -577.043260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.043260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.284030 (E_RNA) where: Base-Base interactions energy: -418.250 where: short stacking energy: -158.238 Base-Backbone interact. energy: -0.157 local terms energy: -158.876582 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -580.306250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.306250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.496475 (E_RNA) where: Base-Base interactions energy: -416.209 where: short stacking energy: -159.312 Base-Backbone interact. energy: -0.002 local terms energy: -164.285524 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -51.719 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -566.392693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.392693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.660200 (E_RNA) where: Base-Base interactions energy: -415.674 where: short stacking energy: -154.904 Base-Backbone interact. energy: 0.012 local terms energy: -152.310367 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -556.781580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.781580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.816843 (E_RNA) where: Base-Base interactions energy: -402.828 where: short stacking energy: -150.042 Base-Backbone interact. energy: -0.252 local terms energy: -154.964631 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -542.206329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.206329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.895986 (E_RNA) where: Base-Base interactions energy: -387.609 where: short stacking energy: -145.919 Base-Backbone interact. energy: -1.013 local terms energy: -154.274011 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -48.736 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: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -553.999378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.999378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.352481 (E_RNA) where: Base-Base interactions energy: -410.298 where: short stacking energy: -153.126 Base-Backbone interact. energy: 0.314 local terms energy: -144.368007 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -50.488 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: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -539.117717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.117717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.371789 (E_RNA) where: Base-Base interactions energy: -402.989 where: short stacking energy: -150.185 Base-Backbone interact. energy: -0.002 local terms energy: -137.378145 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -472.315956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.315956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.521010 (E_RNA) where: Base-Base interactions energy: -351.564 where: short stacking energy: -128.084 Base-Backbone interact. energy: -0.081 local terms energy: -125.875574 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 5.205 (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: 174 Temperature: 0.900000 Total energy: -596.978918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.978918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.048689 (E_RNA) where: Base-Base interactions energy: -436.296 where: short stacking energy: -164.724 Base-Backbone interact. energy: -0.002 local terms energy: -160.751369 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -48.947 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: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -590.003070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.003070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.654729 (E_RNA) where: Base-Base interactions energy: -424.281 where: short stacking energy: -163.238 Base-Backbone interact. energy: -0.001 local terms energy: -166.372301 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -583.619103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.619103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.836640 (E_RNA) where: Base-Base interactions energy: -424.946 where: short stacking energy: -159.791 Base-Backbone interact. energy: -0.001 local terms energy: -158.890442 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -27.477 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -583.872868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.872868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.282403 (E_RNA) where: Base-Base interactions energy: -421.855 where: short stacking energy: -162.275 Base-Backbone interact. energy: -0.000 local terms energy: -162.427697 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -563.037918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.037918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.216020 (E_RNA) where: Base-Base interactions energy: -418.914 where: short stacking energy: -160.705 Base-Backbone interact. energy: -0.016 local terms energy: -145.732532 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -557.197951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.197951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.499903 (E_RNA) where: Base-Base interactions energy: -412.469 where: short stacking energy: -155.509 Base-Backbone interact. energy: -0.012 local terms energy: -145.411244 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -560.278141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.278141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.747122 (E_RNA) where: Base-Base interactions energy: -401.401 where: short stacking energy: -148.601 Base-Backbone interact. energy: -0.007 local terms energy: -159.339751 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -526.863925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.863925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.341774 (E_RNA) where: Base-Base interactions energy: -387.028 where: short stacking energy: -146.428 Base-Backbone interact. energy: -0.042 local terms energy: -140.271973 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -43.424 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -559.885442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.885442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.136534 (E_RNA) where: Base-Base interactions energy: -412.545 where: short stacking energy: -152.583 Base-Backbone interact. energy: -0.589 local terms energy: -147.003353 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -492.877980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.877980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.736779 (E_RNA) where: Base-Base interactions energy: -355.029 where: short stacking energy: -133.789 Base-Backbone interact. energy: -0.846 local terms energy: -137.861014 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -42.373 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -598.699862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.699862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.988140 (E_RNA) where: Base-Base interactions energy: -431.717 where: short stacking energy: -162.308 Base-Backbone interact. energy: -0.014 local terms energy: -167.256759 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -50.509 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: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -588.455193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.455193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.459699 (E_RNA) where: Base-Base interactions energy: -425.995 where: short stacking energy: -158.811 Base-Backbone interact. energy: -0.002 local terms energy: -162.462621 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -52.183 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -591.377690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.377690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.641912 (E_RNA) where: Base-Base interactions energy: -429.079 where: short stacking energy: -161.712 Base-Backbone interact. energy: -0.000 local terms energy: -162.562593 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -36.866 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -578.055361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.055361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.321206 (E_RNA) where: Base-Base interactions energy: -427.471 where: short stacking energy: -168.054 Base-Backbone interact. energy: -0.001 local terms energy: -150.848749 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -47.746 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: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -565.693206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.693206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.875113 (E_RNA) where: Base-Base interactions energy: -412.471 where: short stacking energy: -155.181 Base-Backbone interact. energy: -0.001 local terms energy: -153.403489 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -570.458858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.458858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.211905 (E_RNA) where: Base-Base interactions energy: -412.187 where: short stacking energy: -162.174 Base-Backbone interact. energy: -0.001 local terms energy: -159.024163 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -49.563 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: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -546.659511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.659511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.125135 (E_RNA) where: Base-Base interactions energy: -410.978 where: short stacking energy: -156.522 Base-Backbone interact. energy: -0.009 local terms energy: -138.682273 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.544 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -557.009906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.009906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.563098 (E_RNA) where: Base-Base interactions energy: -409.227 where: short stacking energy: -158.244 Base-Backbone interact. energy: -0.044 local terms energy: -148.460178 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -526.279236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.279236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.528498 (E_RNA) where: Base-Base interactions energy: -392.348 where: short stacking energy: -146.852 Base-Backbone interact. energy: -0.104 local terms energy: -134.076124 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -47.000 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: 10, replica: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -468.960771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.960771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.151809 (E_RNA) where: Base-Base interactions energy: -348.676 where: short stacking energy: -126.810 Base-Backbone interact. energy: -0.011 local terms energy: -123.464245 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -36.558 Dist. restrs. and SS energy: 3.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -595.813262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.813262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.216387 (E_RNA) where: Base-Base interactions energy: -426.194 where: short stacking energy: -164.235 Base-Backbone interact. energy: -0.004 local terms energy: -170.017843 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -52.632 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: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -597.057870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.057870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.270002 (E_RNA) where: Base-Base interactions energy: -434.231 where: short stacking energy: -165.180 Base-Backbone interact. energy: -0.257 local terms energy: -162.781521 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -585.609382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.609382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.892398 (E_RNA) where: Base-Base interactions energy: -423.422 where: short stacking energy: -162.926 Base-Backbone interact. energy: -0.006 local terms energy: -162.464684 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -578.650644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.650644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.834226 (E_RNA) where: Base-Base interactions energy: -419.399 where: short stacking energy: -160.692 Base-Backbone interact. energy: -0.001 local terms energy: -159.434559 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -34.214 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -579.849817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.849817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.250531 (E_RNA) where: Base-Base interactions energy: -413.834 where: short stacking energy: -158.710 Base-Backbone interact. energy: -0.000 local terms energy: -166.415760 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -50.375 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: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -574.519873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.519873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.649259 (E_RNA) where: Base-Base interactions energy: -419.800 where: short stacking energy: -157.446 Base-Backbone interact. energy: -0.004 local terms energy: -154.966508 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -547.187456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.187456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.859316 (E_RNA) where: Base-Base interactions energy: -400.626 where: short stacking energy: -149.346 Base-Backbone interact. energy: -0.006 local terms energy: -147.228193 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -47.441 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: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -559.253273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.253273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.645863 (E_RNA) where: Base-Base interactions energy: -409.727 where: short stacking energy: -158.128 Base-Backbone interact. energy: -0.012 local terms energy: -149.907076 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -47.911 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: 9, replica: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -523.105392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.105392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.872557 (E_RNA) where: Base-Base interactions energy: -386.237 where: short stacking energy: -147.715 Base-Backbone interact. energy: -0.218 local terms energy: -137.417381 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -44.803 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -474.514902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.514902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.795151 (E_RNA) where: Base-Base interactions energy: -353.225 where: short stacking energy: -130.240 Base-Backbone interact. energy: 1.555 local terms energy: -125.124326 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -35.269 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -597.416317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.416317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.611307 (E_RNA) where: Base-Base interactions energy: -433.324 where: short stacking energy: -165.847 Base-Backbone interact. energy: -0.029 local terms energy: -164.257846 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -588.686396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.686396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.895382 (E_RNA) where: Base-Base interactions energy: -431.971 where: short stacking energy: -164.240 Base-Backbone interact. energy: -0.002 local terms energy: -157.641554 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -587.288336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.288336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.454966 (E_RNA) where: Base-Base interactions energy: -421.747 where: short stacking energy: -164.045 Base-Backbone interact. energy: -0.002 local terms energy: -165.706382 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -48.851 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: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -579.400402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.400402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.626597 (E_RNA) where: Base-Base interactions energy: -423.468 where: short stacking energy: -159.982 Base-Backbone interact. energy: -0.007 local terms energy: -156.504801 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -563.021983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.021983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.217338 (E_RNA) where: Base-Base interactions energy: -417.818 where: short stacking energy: -153.494 Base-Backbone interact. energy: -0.010 local terms energy: -145.389934 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -558.671511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.671511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.768653 (E_RNA) where: Base-Base interactions energy: -411.231 where: short stacking energy: -152.630 Base-Backbone interact. energy: -0.032 local terms energy: -147.726862 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -545.542078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.542078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.741549 (E_RNA) where: Base-Base interactions energy: -404.915 where: short stacking energy: -151.220 Base-Backbone interact. energy: -0.008 local terms energy: -141.612420 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -45.795 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -547.595751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.595751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.372900 (E_RNA) where: Base-Base interactions energy: -394.899 where: short stacking energy: -147.539 Base-Backbone interact. energy: -0.157 local terms energy: -153.317210 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -51.072 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: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -528.704235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.704235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.978441 (E_RNA) where: Base-Base interactions energy: -387.305 where: short stacking energy: -134.560 Base-Backbone interact. energy: -0.090 local terms energy: -141.583817 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -48.509 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: 10, replica: 7 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -469.871538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.871538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.748805 (E_RNA) where: Base-Base interactions energy: -340.473 where: short stacking energy: -120.481 Base-Backbone interact. energy: 2.651 local terms energy: -134.927139 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -593.574938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.574938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.801709 (E_RNA) where: Base-Base interactions energy: -426.791 where: short stacking energy: -166.864 Base-Backbone interact. energy: -0.000 local terms energy: -167.010800 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -581.628986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.628986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.687085 (E_RNA) where: Base-Base interactions energy: -426.212 where: short stacking energy: -161.755 Base-Backbone interact. energy: -0.005 local terms energy: -155.469183 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -47.437 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -588.956432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.956432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.167779 (E_RNA) where: Base-Base interactions energy: -426.968 where: short stacking energy: -162.618 Base-Backbone interact. energy: -0.041 local terms energy: -162.184803 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -52.481 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -575.825274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.825274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.055523 (E_RNA) where: Base-Base interactions energy: -428.294 where: short stacking energy: -162.939 Base-Backbone interact. energy: -0.003 local terms energy: -148.131711 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -578.558492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.558492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.802828 (E_RNA) where: Base-Base interactions energy: -425.539 where: short stacking energy: -161.205 Base-Backbone interact. energy: -0.026 local terms energy: -153.933249 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -51.937 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -562.741106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.741106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.904691 (E_RNA) where: Base-Base interactions energy: -415.384 where: short stacking energy: -154.634 Base-Backbone interact. energy: -0.024 local terms energy: -147.496101 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -559.291222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.291222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.870185 (E_RNA) where: Base-Base interactions energy: -406.654 where: short stacking energy: -154.587 Base-Backbone interact. energy: -0.001 local terms energy: -153.215133 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -46.654 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: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -545.526090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.526090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.717455 (E_RNA) where: Base-Base interactions energy: -404.662 where: short stacking energy: -154.571 Base-Backbone interact. energy: -0.001 local terms energy: -142.933076 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.878 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -540.632814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.632814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.247110 (E_RNA) where: Base-Base interactions energy: -396.959 where: short stacking energy: -152.455 Base-Backbone interact. energy: -0.012 local terms energy: -144.276173 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -471.662824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.662824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.390799 (E_RNA) where: Base-Base interactions energy: -345.231 where: short stacking energy: -134.473 Base-Backbone interact. energy: -0.824 local terms energy: -134.335922 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -39.299 Dist. restrs. and SS energy: 8.728 (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: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -606.582654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.582654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.808948 (E_RNA) where: Base-Base interactions energy: -437.383 where: short stacking energy: -166.176 Base-Backbone interact. energy: -0.001 local terms energy: -169.424429 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -590.769568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.769568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.066793 (E_RNA) where: Base-Base interactions energy: -430.463 where: short stacking energy: -163.445 Base-Backbone interact. energy: -0.000 local terms energy: -160.603110 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -581.340500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.340500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.659922 (E_RNA) where: Base-Base interactions energy: -417.361 where: short stacking energy: -155.955 Base-Backbone interact. energy: -0.301 local terms energy: -163.997857 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -578.431003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.431003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.689308 (E_RNA) where: Base-Base interactions energy: -417.336 where: short stacking energy: -161.304 Base-Backbone interact. energy: -0.001 local terms energy: -161.352108 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -573.721431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.721431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.094447 (E_RNA) where: Base-Base interactions energy: -416.181 where: short stacking energy: -159.346 Base-Backbone interact. energy: 0.080 local terms energy: -158.903184 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -563.818366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.818366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.277509 (E_RNA) where: Base-Base interactions energy: -406.068 where: short stacking energy: -158.398 Base-Backbone interact. energy: -0.003 local terms energy: -158.207203 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -52.156 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -560.627783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.627783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.417382 (E_RNA) where: Base-Base interactions energy: -413.558 where: short stacking energy: -157.192 Base-Backbone interact. energy: -0.167 local terms energy: -147.692417 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -48.526 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: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -549.894637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.894637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.090468 (E_RNA) where: Base-Base interactions energy: -404.227 where: short stacking energy: -157.345 Base-Backbone interact. energy: -0.005 local terms energy: -145.859077 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -546.696992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.696992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.104360 (E_RNA) where: Base-Base interactions energy: -398.584 where: short stacking energy: -147.395 Base-Backbone interact. energy: 0.160 local terms energy: -148.680786 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -49.068 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: 10, replica: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -465.964906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.964906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.283560 (E_RNA) where: Base-Base interactions energy: -335.592 where: short stacking energy: -123.105 Base-Backbone interact. energy: -2.278 local terms energy: -130.413679 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -35.891 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: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -596.306238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.306238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.431281 (E_RNA) where: Base-Base interactions energy: -427.420 where: short stacking energy: -160.923 Base-Backbone interact. energy: -0.211 local terms energy: -168.800167 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -49.882 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: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -582.394795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.394795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.662101 (E_RNA) where: Base-Base interactions energy: -419.885 where: short stacking energy: -156.382 Base-Backbone interact. energy: -0.001 local terms energy: -162.775467 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -50.660 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: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -585.131946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.131946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.466821 (E_RNA) where: Base-Base interactions energy: -431.182 where: short stacking energy: -162.039 Base-Backbone interact. energy: -0.239 local terms energy: -154.046495 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -569.406473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.406473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.497663 (E_RNA) where: Base-Base interactions energy: -420.847 where: short stacking energy: -155.238 Base-Backbone interact. energy: -0.002 local terms energy: -148.648343 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -569.916914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.916914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.409156 (E_RNA) where: Base-Base interactions energy: -414.594 where: short stacking energy: -158.705 Base-Backbone interact. energy: -0.003 local terms energy: -156.096704 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -561.791308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.791308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.868415 (E_RNA) where: Base-Base interactions energy: -407.323 where: short stacking energy: -154.062 Base-Backbone interact. energy: -0.003 local terms energy: -155.345901 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -51.718 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -567.532974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.532974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.363158 (E_RNA) where: Base-Base interactions energy: -408.942 where: short stacking energy: -159.844 Base-Backbone interact. energy: -0.002 local terms energy: -159.418984 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -49.526 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: 180 Temperature: 1.250000 Total energy: -548.033175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.033175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.089930 (E_RNA) where: Base-Base interactions energy: -404.139 where: short stacking energy: -151.099 Base-Backbone interact. energy: -0.002 local terms energy: -143.948363 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -45.198 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -540.268836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.268836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.559600 (E_RNA) where: Base-Base interactions energy: -398.067 where: short stacking energy: -144.056 Base-Backbone interact. energy: -0.001 local terms energy: -142.491914 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -50.199 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: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -470.563651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.563651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.894244 (E_RNA) where: Base-Base interactions energy: -350.425 where: short stacking energy: -122.209 Base-Backbone interact. energy: -0.875 local terms energy: -120.593547 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -38.846 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -602.096510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.096510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.334759 (E_RNA) where: Base-Base interactions energy: -435.438 where: short stacking energy: -164.093 Base-Backbone interact. energy: -0.001 local terms energy: -166.895753 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -36.810 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -49.334 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: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -591.272681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.272681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.534420 (E_RNA) where: Base-Base interactions energy: -431.154 where: short stacking energy: -164.081 Base-Backbone interact. energy: -0.000 local terms energy: -160.380245 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -590.721585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.721585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.794901 (E_RNA) where: Base-Base interactions energy: -428.422 where: short stacking energy: -157.163 Base-Backbone interact. energy: 0.118 local terms energy: -162.985409 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -580.147904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.147904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.259794 (E_RNA) where: Base-Base interactions energy: -426.748 where: short stacking energy: -160.944 Base-Backbone interact. energy: -0.000 local terms energy: -153.511351 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -581.592804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.592804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.950443 (E_RNA) where: Base-Base interactions energy: -422.170 where: short stacking energy: -159.309 Base-Backbone interact. energy: -0.045 local terms energy: -159.735262 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -565.172089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.172089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.464772 (E_RNA) where: Base-Base interactions energy: -418.927 where: short stacking energy: -156.058 Base-Backbone interact. energy: -0.001 local terms energy: -146.536933 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -547.324909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.324909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.505123 (E_RNA) where: Base-Base interactions energy: -402.352 where: short stacking energy: -154.178 Base-Backbone interact. energy: 1.265 local terms energy: -146.417954 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -46.512 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -563.451176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.451176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.870962 (E_RNA) where: Base-Base interactions energy: -415.060 where: short stacking energy: -159.132 Base-Backbone interact. energy: -0.041 local terms energy: -148.769898 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -550.637591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.637591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.004500 (E_RNA) where: Base-Base interactions energy: -407.628 where: short stacking energy: -150.751 Base-Backbone interact. energy: -0.005 local terms energy: -143.371626 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -47.367 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -464.897773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.897773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.928546 (E_RNA) where: Base-Base interactions energy: -345.510 where: short stacking energy: -126.499 Base-Backbone interact. energy: -0.205 local terms energy: -121.213376 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -598.023960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.023960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.376366 (E_RNA) where: Base-Base interactions energy: -432.980 where: short stacking energy: -168.826 Base-Backbone interact. energy: 0.104 local terms energy: -165.500146 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -50.221 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: 182 Temperature: 0.950000 Total energy: -594.461493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.461493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.982465 (E_RNA) where: Base-Base interactions energy: -422.509 where: short stacking energy: -164.112 Base-Backbone interact. energy: -0.004 local terms energy: -172.470237 where: bonds (distance) C4'-P energy: -32.769 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -50.687 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: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -584.007024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.007024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.368684 (E_RNA) where: Base-Base interactions energy: -429.025 where: short stacking energy: -165.740 Base-Backbone interact. energy: -0.001 local terms energy: -155.343106 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -580.584770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.584770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.779454 (E_RNA) where: Base-Base interactions energy: -420.333 where: short stacking energy: -162.394 Base-Backbone interact. energy: -0.001 local terms energy: -160.732017 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -568.127069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.127069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.167977 (E_RNA) where: Base-Base interactions energy: -418.782 where: short stacking energy: -155.312 Base-Backbone interact. energy: -0.004 local terms energy: -149.382090 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -45.460 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: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -565.896669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.896669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.081157 (E_RNA) where: Base-Base interactions energy: -411.974 where: short stacking energy: -153.899 Base-Backbone interact. energy: -0.001 local terms energy: -154.106183 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -48.857 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: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -554.109319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.109319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.280666 (E_RNA) where: Base-Base interactions energy: -402.345 where: short stacking energy: -154.929 Base-Backbone interact. energy: -0.001 local terms energy: -152.064386 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -533.512650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.512650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.752450 (E_RNA) where: Base-Base interactions energy: -398.431 where: short stacking energy: -151.508 Base-Backbone interact. energy: -0.185 local terms energy: -135.136257 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -43.667 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -537.710302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.710302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.931620 (E_RNA) where: Base-Base interactions energy: -399.950 where: short stacking energy: -153.906 Base-Backbone interact. energy: -0.295 local terms energy: -137.686543 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -48.766 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: 10, replica: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -456.963697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.963697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.065910 (E_RNA) where: Base-Base interactions energy: -336.146 where: short stacking energy: -113.183 Base-Backbone interact. energy: 0.564 local terms energy: -125.484070 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -34.676 Dist. restrs. and SS energy: 4.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -603.211869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.211869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.353883 (E_RNA) where: Base-Base interactions energy: -437.410 where: short stacking energy: -164.721 Base-Backbone interact. energy: -0.000 local terms energy: -166.113793 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -578.753003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.753003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.871684 (E_RNA) where: Base-Base interactions energy: -425.505 where: short stacking energy: -162.532 Base-Backbone interact. energy: -0.079 local terms energy: -153.287166 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -51.019 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: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -585.226293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.226293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.272525 (E_RNA) where: Base-Base interactions energy: -429.679 where: short stacking energy: -162.353 Base-Backbone interact. energy: -0.000 local terms energy: -155.593102 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -573.257776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.257776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.458316 (E_RNA) where: Base-Base interactions energy: -416.488 where: short stacking energy: -158.177 Base-Backbone interact. energy: -0.014 local terms energy: -156.956546 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -48.893 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: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -573.631241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.631241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.831806 (E_RNA) where: Base-Base interactions energy: -415.472 where: short stacking energy: -159.584 Base-Backbone interact. energy: -0.239 local terms energy: -158.120848 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -562.534070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.534070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.930266 (E_RNA) where: Base-Base interactions energy: -408.566 where: short stacking energy: -155.993 Base-Backbone interact. energy: -0.017 local terms energy: -154.655453 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -556.274379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.274379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.688679 (E_RNA) where: Base-Base interactions energy: -410.109 where: short stacking energy: -157.568 Base-Backbone interact. energy: -0.000 local terms energy: -146.579706 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -49.959 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: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -539.154890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.154890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.560928 (E_RNA) where: Base-Base interactions energy: -397.795 where: short stacking energy: -147.273 Base-Backbone interact. energy: -0.029 local terms energy: -141.736718 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -46.509 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: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -515.792827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.792827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.022904 (E_RNA) where: Base-Base interactions energy: -392.301 where: short stacking energy: -146.382 Base-Backbone interact. energy: -0.515 local terms energy: -123.207029 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -15.096 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -45.052 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -451.569001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.569001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.225207 (E_RNA) where: Base-Base interactions energy: -322.110 where: short stacking energy: -111.692 Base-Backbone interact. energy: 0.619 local terms energy: -132.734374 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -37.383 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -599.076550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.076550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.285609 (E_RNA) where: Base-Base interactions energy: -423.122 where: short stacking energy: -162.624 Base-Backbone interact. energy: -0.001 local terms energy: -176.162386 where: bonds (distance) C4'-P energy: -35.600 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -51.937 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -588.060430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.060430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.208881 (E_RNA) where: Base-Base interactions energy: -431.182 where: short stacking energy: -163.277 Base-Backbone interact. energy: -0.079 local terms energy: -156.947987 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -600.154194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.154194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.342578 (E_RNA) where: Base-Base interactions energy: -435.046 where: short stacking energy: -169.337 Base-Backbone interact. energy: -0.005 local terms energy: -165.797145 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -585.678257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.678257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.983725 (E_RNA) where: Base-Base interactions energy: -434.263 where: short stacking energy: -164.404 Base-Backbone interact. energy: -0.001 local terms energy: -151.720414 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -572.107654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.107654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.367031 (E_RNA) where: Base-Base interactions energy: -414.098 where: short stacking energy: -156.576 Base-Backbone interact. energy: -0.043 local terms energy: -158.225803 where: bonds (distance) C4'-P energy: -33.777 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -557.930107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.930107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.348185 (E_RNA) where: Base-Base interactions energy: -410.333 where: short stacking energy: -152.845 Base-Backbone interact. energy: -0.002 local terms energy: -148.012942 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -562.782750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.782750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.455432 (E_RNA) where: Base-Base interactions energy: -411.474 where: short stacking energy: -157.608 Base-Backbone interact. energy: -0.001 local terms energy: -151.980220 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -48.511 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: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -541.077759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.077759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.395932 (E_RNA) where: Base-Base interactions energy: -408.994 where: short stacking energy: -155.621 Base-Backbone interact. energy: -0.002 local terms energy: -132.400785 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -17.286 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -531.060559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.060559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.860578 (E_RNA) where: Base-Base interactions energy: -396.590 where: short stacking energy: -153.032 Base-Backbone interact. energy: -0.611 local terms energy: -134.659207 where: bonds (distance) C4'-P energy: -3.938 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -48.481 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: 10, replica: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -468.772701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.772701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.135877 (E_RNA) where: Base-Base interactions energy: -346.220 where: short stacking energy: -121.868 Base-Backbone interact. energy: -0.088 local terms energy: -124.828083 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -38.733 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -598.034034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.034034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.113710 (E_RNA) where: Base-Base interactions energy: -440.978 where: short stacking energy: -167.798 Base-Backbone interact. energy: -0.001 local terms energy: -157.134144 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -51.272 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: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -589.077127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.077127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.292206 (E_RNA) where: Base-Base interactions energy: -432.290 where: short stacking energy: -170.900 Base-Backbone interact. energy: -0.009 local terms energy: -156.992762 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -51.591 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -588.533124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.533124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.745044 (E_RNA) where: Base-Base interactions energy: -428.144 where: short stacking energy: -160.811 Base-Backbone interact. energy: -0.003 local terms energy: -160.598768 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -51.208 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -586.659533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.659533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.834233 (E_RNA) where: Base-Base interactions energy: -425.694 where: short stacking energy: -159.689 Base-Backbone interact. energy: -0.001 local terms energy: -161.139841 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -569.453993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.453993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.536495 (E_RNA) where: Base-Base interactions energy: -419.239 where: short stacking energy: -160.865 Base-Backbone interact. energy: 2.132 local terms energy: -152.429809 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -561.239407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.239407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.557083 (E_RNA) where: Base-Base interactions energy: -410.263 where: short stacking energy: -158.814 Base-Backbone interact. energy: -0.000 local terms energy: -151.293433 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -47.199 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: 185 Temperature: 1.200000 Total energy: -558.967104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.967104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.751268 (E_RNA) where: Base-Base interactions energy: -410.139 where: short stacking energy: -153.386 Base-Backbone interact. energy: -0.242 local terms energy: -149.370400 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -46.077 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -544.530485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.530485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.831989 (E_RNA) where: Base-Base interactions energy: -400.484 where: short stacking energy: -149.019 Base-Backbone interact. energy: -0.081 local terms energy: -144.266758 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -549.729084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.729084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.285313 (E_RNA) where: Base-Base interactions energy: -403.737 where: short stacking energy: -151.935 Base-Backbone interact. energy: -0.000 local terms energy: -146.547844 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -47.477 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: 10, replica: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -451.458196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.458196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.583584 (E_RNA) where: Base-Base interactions energy: -339.917 where: short stacking energy: -116.961 Base-Backbone interact. energy: 0.313 local terms energy: -113.979235 where: bonds (distance) C4'-P energy: -9.696 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -32.656 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -598.316641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.316641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.679414 (E_RNA) where: Base-Base interactions energy: -427.775 where: short stacking energy: -164.962 Base-Backbone interact. energy: -0.001 local terms energy: -170.903183 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -49.825 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: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -582.262374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.262374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.696940 (E_RNA) where: Base-Base interactions energy: -423.094 where: short stacking energy: -162.227 Base-Backbone interact. energy: -0.218 local terms energy: -159.384670 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -51.149 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: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -584.237685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.237685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.332155 (E_RNA) where: Base-Base interactions energy: -425.862 where: short stacking energy: -159.455 Base-Backbone interact. energy: -0.004 local terms energy: -158.465887 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -32.960 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -587.928483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.928483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.183890 (E_RNA) where: Base-Base interactions energy: -434.764 where: short stacking energy: -168.120 Base-Backbone interact. energy: -0.001 local terms energy: -153.419338 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -566.278936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.278936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.503469 (E_RNA) where: Base-Base interactions energy: -415.304 where: short stacking energy: -156.564 Base-Backbone interact. energy: -0.042 local terms energy: -151.158248 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -50.628 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: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -579.154070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.154070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.406291 (E_RNA) where: Base-Base interactions energy: -419.437 where: short stacking energy: -161.626 Base-Backbone interact. energy: -0.001 local terms energy: -159.968485 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -51.575 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -554.539344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.539344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.839474 (E_RNA) where: Base-Base interactions energy: -410.225 where: short stacking energy: -149.152 Base-Backbone interact. energy: -0.002 local terms energy: -144.612878 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -47.034 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: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -523.666044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.666044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.408891 (E_RNA) where: Base-Base interactions energy: -390.233 where: short stacking energy: -147.225 Base-Backbone interact. energy: -0.006 local terms energy: -136.273440 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.104 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -545.988287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.988287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.142861 (E_RNA) where: Base-Base interactions energy: -403.445 where: short stacking energy: -148.255 Base-Backbone interact. energy: -0.001 local terms energy: -142.696836 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -454.407258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.407258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.281988 (E_RNA) where: Base-Base interactions energy: -335.565 where: short stacking energy: -114.481 Base-Backbone interact. energy: 0.861 local terms energy: -121.577923 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -34.044 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -595.800477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.800477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.312039 (E_RNA) where: Base-Base interactions energy: -430.496 where: short stacking energy: -163.513 Base-Backbone interact. energy: -0.011 local terms energy: -165.805025 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -50.675 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: 2, replica: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -593.784706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.784706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.169313 (E_RNA) where: Base-Base interactions energy: -430.647 where: short stacking energy: -164.635 Base-Backbone interact. energy: -0.001 local terms energy: -163.521004 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -586.794388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.794388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.200059 (E_RNA) where: Base-Base interactions energy: -420.092 where: short stacking energy: -162.629 Base-Backbone interact. energy: -0.002 local terms energy: -167.105818 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -49.336 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: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -571.712186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.712186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.963618 (E_RNA) where: Base-Base interactions energy: -422.763 where: short stacking energy: -162.609 Base-Backbone interact. energy: -0.001 local terms energy: -149.200086 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -48.921 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: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -570.116828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.116828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.294431 (E_RNA) where: Base-Base interactions energy: -408.125 where: short stacking energy: -154.019 Base-Backbone interact. energy: -0.000 local terms energy: -162.169335 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -49.162 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: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -555.948048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.948048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.265807 (E_RNA) where: Base-Base interactions energy: -411.088 where: short stacking energy: -155.327 Base-Backbone interact. energy: -0.006 local terms energy: -145.172567 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -47.867 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: 187 Temperature: 1.200000 Total energy: -564.063834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.063834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.545858 (E_RNA) where: Base-Base interactions energy: -409.330 where: short stacking energy: -155.517 Base-Backbone interact. energy: -0.004 local terms energy: -155.212407 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -570.320123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.320123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.644477 (E_RNA) where: Base-Base interactions energy: -413.750 where: short stacking energy: -159.120 Base-Backbone interact. energy: -0.002 local terms energy: -156.891995 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -537.824545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.824545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.919239 (E_RNA) where: Base-Base interactions energy: -401.764 where: short stacking energy: -151.525 Base-Backbone interact. energy: -0.026 local terms energy: -138.578660 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.449 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -472.286027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.286027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.785007 (E_RNA) where: Base-Base interactions energy: -339.912 where: short stacking energy: -126.261 Base-Backbone interact. energy: -0.237 local terms energy: -133.636121 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -36.449 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: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -596.422489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.422489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.649430 (E_RNA) where: Base-Base interactions energy: -434.249 where: short stacking energy: -169.715 Base-Backbone interact. energy: -0.002 local terms energy: -162.398448 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -52.280 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -588.878004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.878004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.944457 (E_RNA) where: Base-Base interactions energy: -421.067 where: short stacking energy: -162.292 Base-Backbone interact. energy: -0.001 local terms energy: -167.876923 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -50.575 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: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -576.590868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.590868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.925975 (E_RNA) where: Base-Base interactions energy: -418.125 where: short stacking energy: -164.771 Base-Backbone interact. energy: -0.007 local terms energy: -158.793377 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -567.461888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.461888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.812314 (E_RNA) where: Base-Base interactions energy: -412.612 where: short stacking energy: -159.797 Base-Backbone interact. energy: -0.703 local terms energy: -154.497525 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -576.948657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.948657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.271199 (E_RNA) where: Base-Base interactions energy: -423.305 where: short stacking energy: -164.514 Base-Backbone interact. energy: -0.005 local terms energy: -153.960896 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -46.873 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: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -566.588594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.588594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.934253 (E_RNA) where: Base-Base interactions energy: -422.492 where: short stacking energy: -163.303 Base-Backbone interact. energy: -0.001 local terms energy: -144.441353 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -48.051 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: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -567.313816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.313816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.849346 (E_RNA) where: Base-Base interactions energy: -412.214 where: short stacking energy: -158.408 Base-Backbone interact. energy: -0.172 local terms energy: -155.922780 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.536 (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: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -541.160021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.160021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.272368 (E_RNA) where: Base-Base interactions energy: -409.707 where: short stacking energy: -152.893 Base-Backbone interact. energy: -0.003 local terms energy: -131.563107 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -12.760 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -47.612 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: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -535.460707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.460707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.837843 (E_RNA) where: Base-Base interactions energy: -404.057 where: short stacking energy: -158.767 Base-Backbone interact. energy: -0.282 local terms energy: -131.498523 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -465.432560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.432560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.577010 (E_RNA) where: Base-Base interactions energy: -343.717 where: short stacking energy: -129.001 Base-Backbone interact. energy: -0.719 local terms energy: -122.140410 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -595.023244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.023244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.198973 (E_RNA) where: Base-Base interactions energy: -432.347 where: short stacking energy: -165.139 Base-Backbone interact. energy: -0.157 local terms energy: -162.694759 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -579.562452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.562452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.811963 (E_RNA) where: Base-Base interactions energy: -427.646 where: short stacking energy: -160.288 Base-Backbone interact. energy: -0.001 local terms energy: -152.165228 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -49.333 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: 189 Temperature: 1.000000 Total energy: -584.759398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.759398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.931873 (E_RNA) where: Base-Base interactions energy: -424.366 where: short stacking energy: -158.974 Base-Backbone interact. energy: -0.056 local terms energy: -160.510092 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -582.659403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.659403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.972038 (E_RNA) where: Base-Base interactions energy: -429.508 where: short stacking energy: -162.154 Base-Backbone interact. energy: -0.354 local terms energy: -153.109390 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -562.915303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.915303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.479737 (E_RNA) where: Base-Base interactions energy: -410.664 where: short stacking energy: -156.172 Base-Backbone interact. energy: -0.001 local terms energy: -152.814822 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -49.497 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: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -571.688386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.688386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.364668 (E_RNA) where: Base-Base interactions energy: -413.728 where: short stacking energy: -159.620 Base-Backbone interact. energy: -0.001 local terms energy: -158.928372 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -552.397534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.397534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.905502 (E_RNA) where: Base-Base interactions energy: -393.683 where: short stacking energy: -151.400 Base-Backbone interact. energy: -0.001 local terms energy: -159.221792 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -50.004 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: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -541.953518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.953518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.644368 (E_RNA) where: Base-Base interactions energy: -393.740 where: short stacking energy: -149.417 Base-Backbone interact. energy: -0.043 local terms energy: -148.862000 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -560.111902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.111902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.598510 (E_RNA) where: Base-Base interactions energy: -401.191 where: short stacking energy: -150.397 Base-Backbone interact. energy: -0.001 local terms energy: -159.406315 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -50.719 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: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -480.007524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.007524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.812194 (E_RNA) where: Base-Base interactions energy: -357.444 where: short stacking energy: -128.053 Base-Backbone interact. energy: -0.524 local terms energy: -124.844966 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -596.510801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.510801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.590792 (E_RNA) where: Base-Base interactions energy: -433.910 where: short stacking energy: -168.303 Base-Backbone interact. energy: -0.000 local terms energy: -162.679869 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -48.172 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: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -581.159838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.159838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.580332 (E_RNA) where: Base-Base interactions energy: -422.334 where: short stacking energy: -158.151 Base-Backbone interact. energy: -0.001 local terms energy: -159.378607 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -582.927055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.927055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.134759 (E_RNA) where: Base-Base interactions energy: -431.137 where: short stacking energy: -165.299 Base-Backbone interact. energy: -0.136 local terms energy: -151.861995 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -576.727282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.727282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.833992 (E_RNA) where: Base-Base interactions energy: -422.750 where: short stacking energy: -160.480 Base-Backbone interact. energy: -0.001 local terms energy: -154.196464 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -572.412936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.412936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.871997 (E_RNA) where: Base-Base interactions energy: -420.508 where: short stacking energy: -155.385 Base-Backbone interact. energy: -0.042 local terms energy: -152.322158 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -50.133 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: 190 Temperature: 1.150000 Total energy: -566.875058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.875058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.590278 (E_RNA) where: Base-Base interactions energy: -411.349 where: short stacking energy: -157.114 Base-Backbone interact. energy: -0.001 local terms energy: -156.239899 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -51.055 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: 7, replica: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -549.373064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.373064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.637164 (E_RNA) where: Base-Base interactions energy: -402.737 where: short stacking energy: -147.134 Base-Backbone interact. energy: -0.043 local terms energy: -147.844162 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -45.058 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -555.829055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.829055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.976228 (E_RNA) where: Base-Base interactions energy: -414.651 where: short stacking energy: -153.272 Base-Backbone interact. energy: -0.009 local terms energy: -141.316990 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -47.211 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: 9, replica: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -552.908041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.908041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.352586 (E_RNA) where: Base-Base interactions energy: -394.371 where: short stacking energy: -149.257 Base-Backbone interact. energy: 0.134 local terms energy: -159.115424 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -464.118976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.118976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.048697 (E_RNA) where: Base-Base interactions energy: -349.067 where: short stacking energy: -123.396 Base-Backbone interact. energy: 2.444 local terms energy: -119.426282 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -35.374 Dist. restrs. and SS energy: 1.930 (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: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -598.736776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.736776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.848680 (E_RNA) where: Base-Base interactions energy: -433.491 where: short stacking energy: -168.526 Base-Backbone interact. energy: -0.002 local terms energy: -165.355431 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -52.072 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: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -590.671538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.671538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.773555 (E_RNA) where: Base-Base interactions energy: -432.645 where: short stacking energy: -164.769 Base-Backbone interact. energy: -0.041 local terms energy: -158.087312 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -588.509581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.509581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.574710 (E_RNA) where: Base-Base interactions energy: -421.249 where: short stacking energy: -161.909 Base-Backbone interact. energy: -0.003 local terms energy: -167.322734 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -578.326379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.326379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.489128 (E_RNA) where: Base-Base interactions energy: -423.946 where: short stacking energy: -165.322 Base-Backbone interact. energy: -0.003 local terms energy: -154.539812 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -51.416 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: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -568.934424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.934424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.212227 (E_RNA) where: Base-Base interactions energy: -410.368 where: short stacking energy: -155.337 Base-Backbone interact. energy: -0.007 local terms energy: -158.836876 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -35.357 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -576.522341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.522341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.668297 (E_RNA) where: Base-Base interactions energy: -416.485 where: short stacking energy: -160.143 Base-Backbone interact. energy: -0.000 local terms energy: -160.183423 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -555.167978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.167978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.785099 (E_RNA) where: Base-Base interactions energy: -413.708 where: short stacking energy: -150.832 Base-Backbone interact. energy: -0.002 local terms energy: -142.941111 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -549.624438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.624438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.820857 (E_RNA) where: Base-Base interactions energy: -410.342 where: short stacking energy: -155.499 Base-Backbone interact. energy: -0.001 local terms energy: -139.477566 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -14.015 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -46.719 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -550.273088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.273088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.751773 (E_RNA) where: Base-Base interactions energy: -399.453 where: short stacking energy: -152.094 Base-Backbone interact. energy: -0.052 local terms energy: -151.246507 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -47.977 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: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -463.215494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.215494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.122252 (E_RNA) where: Base-Base interactions energy: -326.675 where: short stacking energy: -132.717 Base-Backbone interact. energy: 2.260 local terms energy: -145.707544 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -41.599 Dist. restrs. and SS energy: 6.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -600.427141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.427141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.745450 (E_RNA) where: Base-Base interactions energy: -430.605 where: short stacking energy: -164.917 Base-Backbone interact. energy: -0.000 local terms energy: -170.140481 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -51.572 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: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -592.374115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.374115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.650182 (E_RNA) where: Base-Base interactions energy: -430.209 where: short stacking energy: -167.078 Base-Backbone interact. energy: -0.018 local terms energy: -162.422555 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -49.091 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: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -587.009492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.009492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.249333 (E_RNA) where: Base-Base interactions energy: -430.967 where: short stacking energy: -162.478 Base-Backbone interact. energy: -0.004 local terms energy: -156.278294 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -583.042552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.042552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.326288 (E_RNA) where: Base-Base interactions energy: -422.071 where: short stacking energy: -158.968 Base-Backbone interact. energy: -0.002 local terms energy: -161.253948 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -48.927 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: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -559.469449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.469449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.884782 (E_RNA) where: Base-Base interactions energy: -415.439 where: short stacking energy: -160.892 Base-Backbone interact. energy: -0.132 local terms energy: -144.314307 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -573.608137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.608137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.996359 (E_RNA) where: Base-Base interactions energy: -419.412 where: short stacking energy: -162.165 Base-Backbone interact. energy: -0.010 local terms energy: -154.574547 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -51.527 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: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -556.365696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.365696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.797124 (E_RNA) where: Base-Base interactions energy: -411.693 where: short stacking energy: -155.505 Base-Backbone interact. energy: -0.001 local terms energy: -145.102734 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -50.211 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: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -537.102327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.102327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.263707 (E_RNA) where: Base-Base interactions energy: -400.921 where: short stacking energy: -145.567 Base-Backbone interact. energy: -0.014 local terms energy: -138.557324 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.228 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -557.042478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.042478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.098037 (E_RNA) where: Base-Base interactions energy: -410.721 where: short stacking energy: -154.247 Base-Backbone interact. energy: -0.010 local terms energy: -146.367303 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -48.390 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: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -474.688967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.688967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.910078 (E_RNA) where: Base-Base interactions energy: -349.848 where: short stacking energy: -128.339 Base-Backbone interact. energy: -0.051 local terms energy: -126.010121 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -36.588 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -593.344586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.344586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.551517 (E_RNA) where: Base-Base interactions energy: -433.231 where: short stacking energy: -163.949 Base-Backbone interact. energy: -0.005 local terms energy: -160.315602 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -589.679306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.679306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.764770 (E_RNA) where: Base-Base interactions energy: -421.282 where: short stacking energy: -159.392 Base-Backbone interact. energy: -0.001 local terms energy: -168.481769 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -50.544 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: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -588.222015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.222015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.320620 (E_RNA) where: Base-Base interactions energy: -428.556 where: short stacking energy: -165.157 Base-Backbone interact. energy: -0.001 local terms energy: -159.763103 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -577.093823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.093823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.302354 (E_RNA) where: Base-Base interactions energy: -421.826 where: short stacking energy: -164.790 Base-Backbone interact. energy: -0.334 local terms energy: -155.141640 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -572.710322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.710322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.923459 (E_RNA) where: Base-Base interactions energy: -423.462 where: short stacking energy: -158.831 Base-Backbone interact. energy: -0.006 local terms energy: -149.456440 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -566.906338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.906338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.621780 (E_RNA) where: Base-Base interactions energy: -422.901 where: short stacking energy: -161.145 Base-Backbone interact. energy: -0.292 local terms energy: -144.428643 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -48.467 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: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -554.809388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.809388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.928597 (E_RNA) where: Base-Base interactions energy: -413.038 where: short stacking energy: -152.367 Base-Backbone interact. energy: -0.001 local terms energy: -141.888845 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -552.380510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.380510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.561682 (E_RNA) where: Base-Base interactions energy: -406.880 where: short stacking energy: -149.167 Base-Backbone interact. energy: -0.001 local terms energy: -146.611234 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -529.048277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.048277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.763927 (E_RNA) where: Base-Base interactions energy: -383.965 where: short stacking energy: -139.269 Base-Backbone interact. energy: -0.065 local terms energy: -147.205862 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.471 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -478.729505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.729505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.641917 (E_RNA) where: Base-Base interactions energy: -353.553 where: short stacking energy: -129.096 Base-Backbone interact. energy: 0.672 local terms energy: -126.760977 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -34.217 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: 1, replica: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -594.476995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.476995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.533109 (E_RNA) where: Base-Base interactions energy: -438.952 where: short stacking energy: -168.796 Base-Backbone interact. energy: -0.004 local terms energy: -158.147602 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.571 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -585.728327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.728327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.815550 (E_RNA) where: Base-Base interactions energy: -427.267 where: short stacking energy: -162.715 Base-Backbone interact. energy: -0.000 local terms energy: -158.548742 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -47.342 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: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -587.688357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.688357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.989913 (E_RNA) where: Base-Base interactions energy: -432.386 where: short stacking energy: -163.009 Base-Backbone interact. energy: -0.001 local terms energy: -155.602880 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -50.295 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: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -581.906981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.906981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.736769 (E_RNA) where: Base-Base interactions energy: -424.534 where: short stacking energy: -160.967 Base-Backbone interact. energy: 0.461 local terms energy: -158.663352 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -49.989 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: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -572.055919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.055919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.207590 (E_RNA) where: Base-Base interactions energy: -427.109 where: short stacking energy: -166.468 Base-Backbone interact. energy: -0.012 local terms energy: -145.087332 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -560.247038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.247038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.662533 (E_RNA) where: Base-Base interactions energy: -407.938 where: short stacking energy: -148.638 Base-Backbone interact. energy: -0.001 local terms energy: -152.723937 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -49.180 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: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -566.758425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.758425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.863510 (E_RNA) where: Base-Base interactions energy: -412.207 where: short stacking energy: -156.489 Base-Backbone interact. energy: -0.001 local terms energy: -154.761309 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -543.574644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.574644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.025706 (E_RNA) where: Base-Base interactions energy: -397.028 where: short stacking energy: -149.695 Base-Backbone interact. energy: -0.006 local terms energy: -146.992307 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -528.782025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.782025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.793275 (E_RNA) where: Base-Base interactions energy: -394.950 where: short stacking energy: -148.721 Base-Backbone interact. energy: -0.075 local terms energy: -134.767558 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -43.968 Dist. restrs. and SS energy: 1.011 (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: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -443.487295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.487295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.724716 (E_RNA) where: Base-Base interactions energy: -331.838 where: short stacking energy: -119.533 Base-Backbone interact. energy: 0.582 local terms energy: -117.467915 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -35.317 Dist. restrs. and SS energy: 5.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -591.851022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.851022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.060250 (E_RNA) where: Base-Base interactions energy: -429.661 where: short stacking energy: -165.663 Base-Backbone interact. energy: -0.001 local terms energy: -162.828825 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -587.799837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.799837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.842273 (E_RNA) where: Base-Base interactions energy: -433.237 where: short stacking energy: -164.251 Base-Backbone interact. energy: -0.306 local terms energy: -154.464132 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -582.061387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.061387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.310027 (E_RNA) where: Base-Base interactions energy: -431.438 where: short stacking energy: -167.023 Base-Backbone interact. energy: -0.124 local terms energy: -150.747550 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -581.470135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.470135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.654702 (E_RNA) where: Base-Base interactions energy: -415.765 where: short stacking energy: -155.234 Base-Backbone interact. energy: -0.007 local terms energy: -165.883081 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -50.674 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: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -572.546838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.546838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.611346 (E_RNA) where: Base-Base interactions energy: -425.391 where: short stacking energy: -165.585 Base-Backbone interact. energy: -0.001 local terms energy: -147.220168 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -554.799385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.799385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.377834 (E_RNA) where: Base-Base interactions energy: -411.481 where: short stacking energy: -158.174 Base-Backbone interact. energy: -0.004 local terms energy: -144.039366 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -558.653287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.653287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.831090 (E_RNA) where: Base-Base interactions energy: -411.230 where: short stacking energy: -153.370 Base-Backbone interact. energy: -0.005 local terms energy: -147.661604 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -535.214377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.214377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.856525 (E_RNA) where: Base-Base interactions energy: -406.612 where: short stacking energy: -155.245 Base-Backbone interact. energy: -0.005 local terms energy: -129.239390 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -46.286 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: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -544.279703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.279703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.541626 (E_RNA) where: Base-Base interactions energy: -400.790 where: short stacking energy: -152.006 Base-Backbone interact. energy: 0.200 local terms energy: -143.952257 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -49.331 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: 10, replica: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -463.248253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.248253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.387692 (E_RNA) where: Base-Base interactions energy: -334.956 where: short stacking energy: -126.351 Base-Backbone interact. energy: -0.102 local terms energy: -129.329918 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -606.748724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.748724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.840837 (E_RNA) where: Base-Base interactions energy: -435.626 where: short stacking energy: -164.352 Base-Backbone interact. energy: -0.305 local terms energy: -171.543414 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -51.820 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -586.844878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.844878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.001847 (E_RNA) where: Base-Base interactions energy: -426.518 where: short stacking energy: -160.185 Base-Backbone interact. energy: -0.001 local terms energy: -163.276437 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.793 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -577.084830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.084830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.177304 (E_RNA) where: Base-Base interactions energy: -419.169 where: short stacking energy: -154.468 Base-Backbone interact. energy: -0.197 local terms energy: -157.811676 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -50.661 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: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -576.402346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.402346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.654469 (E_RNA) where: Base-Base interactions energy: -414.349 where: short stacking energy: -157.162 Base-Backbone interact. energy: -0.159 local terms energy: -162.146649 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -565.990006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.990006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.075488 (E_RNA) where: Base-Base interactions energy: -417.764 where: short stacking energy: -154.703 Base-Backbone interact. energy: -0.001 local terms energy: -149.142368 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -569.511144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.511144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.667535 (E_RNA) where: Base-Base interactions energy: -401.656 where: short stacking energy: -152.697 Base-Backbone interact. energy: -0.001 local terms energy: -168.010425 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -36.231 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -51.598 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -553.582939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.582939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.952416 (E_RNA) where: Base-Base interactions energy: -424.493 where: short stacking energy: -162.734 Base-Backbone interact. energy: -0.001 local terms energy: -129.458404 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -48.473 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: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -555.524908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.524908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.764588 (E_RNA) where: Base-Base interactions energy: -412.302 where: short stacking energy: -158.479 Base-Backbone interact. energy: -0.000 local terms energy: -144.037451 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -537.208230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.208230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.263727 (E_RNA) where: Base-Base interactions energy: -398.564 where: short stacking energy: -150.985 Base-Backbone interact. energy: -0.033 local terms energy: -138.666167 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -46.628 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: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -455.208194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.208194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.143435 (E_RNA) where: Base-Base interactions energy: -347.161 where: short stacking energy: -130.861 Base-Backbone interact. energy: -0.239 local terms energy: -109.743457 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -32.973 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -589.142577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.142577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.308085 (E_RNA) where: Base-Base interactions energy: -431.079 where: short stacking energy: -161.874 Base-Backbone interact. energy: -0.008 local terms energy: -158.431569 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -593.136542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.136542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.407915 (E_RNA) where: Base-Base interactions energy: -432.237 where: short stacking energy: -165.370 Base-Backbone interact. energy: -0.009 local terms energy: -161.162840 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -585.794136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.794136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.829152 (E_RNA) where: Base-Base interactions energy: -431.020 where: short stacking energy: -163.755 Base-Backbone interact. energy: -0.001 local terms energy: -156.709178 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.901 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -582.545121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.545121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.985279 (E_RNA) where: Base-Base interactions energy: -421.628 where: short stacking energy: -161.100 Base-Backbone interact. energy: 0.056 local terms energy: -161.412624 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -568.080143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.080143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.406664 (E_RNA) where: Base-Base interactions energy: -410.962 where: short stacking energy: -157.072 Base-Backbone interact. energy: -0.002 local terms energy: -157.442628 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -47.870 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: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -561.034834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.034834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.741283 (E_RNA) where: Base-Base interactions energy: -418.504 where: short stacking energy: -157.194 Base-Backbone interact. energy: -0.008 local terms energy: -143.229349 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -49.856 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: 7, replica: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -553.076256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.076256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.713647 (E_RNA) where: Base-Base interactions energy: -408.872 where: short stacking energy: -154.852 Base-Backbone interact. energy: -0.002 local terms energy: -144.839861 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -45.785 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -553.775458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.775458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.122761 (E_RNA) where: Base-Base interactions energy: -407.324 where: short stacking energy: -156.299 Base-Backbone interact. energy: -0.001 local terms energy: -146.797684 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -533.426092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.426092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.636035 (E_RNA) where: Base-Base interactions energy: -400.297 where: short stacking energy: -150.567 Base-Backbone interact. energy: -0.004 local terms energy: -133.335084 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -14.667 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -473.309955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.309955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.115067 (E_RNA) where: Base-Base interactions energy: -346.915 where: short stacking energy: -127.041 Base-Backbone interact. energy: 0.698 local terms energy: -128.897682 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -35.271 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -604.337634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.337634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.515374 (E_RNA) where: Base-Base interactions energy: -438.210 where: short stacking energy: -167.108 Base-Backbone interact. energy: -0.004 local terms energy: -166.300575 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -50.258 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: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -590.089200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.089200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.438219 (E_RNA) where: Base-Base interactions energy: -425.284 where: short stacking energy: -155.583 Base-Backbone interact. energy: -0.282 local terms energy: -164.872128 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -581.433175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.433175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.994397 (E_RNA) where: Base-Base interactions energy: -413.619 where: short stacking energy: -156.401 Base-Backbone interact. energy: -0.039 local terms energy: -169.589635 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -36.518 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -572.974745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.974745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.178736 (E_RNA) where: Base-Base interactions energy: -417.017 where: short stacking energy: -158.551 Base-Backbone interact. energy: -0.001 local terms energy: -156.161098 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -46.630 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: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -571.821616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.821616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.903951 (E_RNA) where: Base-Base interactions energy: -421.418 where: short stacking energy: -156.180 Base-Backbone interact. energy: -0.002 local terms energy: -150.483946 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -49.620 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: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -554.540734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.540734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.103423 (E_RNA) where: Base-Base interactions energy: -408.321 where: short stacking energy: -157.289 Base-Backbone interact. energy: -0.294 local terms energy: -146.488850 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -45.943 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -553.454809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.454809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.777604 (E_RNA) where: Base-Base interactions energy: -412.501 where: short stacking energy: -154.876 Base-Backbone interact. energy: -0.124 local terms energy: -141.152437 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -46.162 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: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -544.627125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.627125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.796547 (E_RNA) where: Base-Base interactions energy: -404.571 where: short stacking energy: -155.082 Base-Backbone interact. energy: -0.003 local terms energy: -140.222275 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -532.532270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.532270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.198076 (E_RNA) where: Base-Base interactions energy: -397.699 where: short stacking energy: -150.759 Base-Backbone interact. energy: -0.048 local terms energy: -135.451906 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -45.927 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -463.583833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.583833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.912214 (E_RNA) where: Base-Base interactions energy: -342.387 where: short stacking energy: -125.723 Base-Backbone interact. energy: -0.126 local terms energy: -124.399651 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. 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: -602.900629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.900629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.179267 (E_RNA) where: Base-Base interactions energy: -434.489 where: short stacking energy: -162.497 Base-Backbone interact. energy: -0.041 local terms energy: -168.649248 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -28.658 tors. eta vs tors. theta energy: -50.452 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: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -583.486122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.486122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.939680 (E_RNA) where: Base-Base interactions energy: -420.244 where: short stacking energy: -165.545 Base-Backbone interact. energy: -0.016 local terms energy: -163.680023 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -587.697403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.697403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.969863 (E_RNA) where: Base-Base interactions energy: -421.341 where: short stacking energy: -159.069 Base-Backbone interact. energy: -0.006 local terms energy: -166.622357 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -575.927375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.927375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.278233 (E_RNA) where: Base-Base interactions energy: -423.570 where: short stacking energy: -157.332 Base-Backbone interact. energy: -0.291 local terms energy: -152.416647 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -560.904236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.904236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.008970 (E_RNA) where: Base-Base interactions energy: -410.741 where: short stacking energy: -155.630 Base-Backbone interact. energy: -0.002 local terms energy: -150.446845 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -566.993733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.993733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.184460 (E_RNA) where: Base-Base interactions energy: -419.637 where: short stacking energy: -153.295 Base-Backbone interact. energy: -0.008 local terms energy: -147.539990 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -548.138935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.138935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.357440 (E_RNA) where: Base-Base interactions energy: -408.818 where: short stacking energy: -150.683 Base-Backbone interact. energy: 0.373 local terms energy: -139.912713 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -47.276 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: 199 Temperature: 1.250000 Total energy: -546.230308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.230308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.650258 (E_RNA) where: Base-Base interactions energy: -391.972 where: short stacking energy: -141.609 Base-Backbone interact. energy: 0.063 local terms energy: -154.741439 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -538.807643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.807643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.725847 (E_RNA) where: Base-Base interactions energy: -394.374 where: short stacking energy: -148.588 Base-Backbone interact. energy: -0.005 local terms energy: -145.346610 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -48.237 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: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -454.073391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.073391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.147921 (E_RNA) where: Base-Base interactions energy: -338.736 where: short stacking energy: -122.372 Base-Backbone interact. energy: 5.744 local terms energy: -123.155831 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -34.319 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -591.041791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.041791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.123511 (E_RNA) where: Base-Base interactions energy: -428.643 where: short stacking energy: -161.844 Base-Backbone interact. energy: -0.001 local terms energy: -162.479558 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -50.304 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: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -581.571507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.571507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.035050 (E_RNA) where: Base-Base interactions energy: -429.992 where: short stacking energy: -164.876 Base-Backbone interact. energy: -0.002 local terms energy: -156.431834 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.391 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -586.153050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.153050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.362694 (E_RNA) where: Base-Base interactions energy: -429.059 where: short stacking energy: -162.785 Base-Backbone interact. energy: -0.003 local terms energy: -157.300528 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -576.976775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.976775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.316257 (E_RNA) where: Base-Base interactions energy: -418.648 where: short stacking energy: -161.293 Base-Backbone interact. energy: -0.018 local terms energy: -159.612503 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -568.595922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.595922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.773255 (E_RNA) where: Base-Base interactions energy: -418.468 where: short stacking energy: -154.931 Base-Backbone interact. energy: -0.001 local terms energy: -150.305004 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -575.698988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.698988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.947533 (E_RNA) where: Base-Base interactions energy: -416.994 where: short stacking energy: -154.321 Base-Backbone interact. energy: -0.299 local terms energy: -158.654529 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -33.507 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -49.591 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: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -553.388593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.388593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.699447 (E_RNA) where: Base-Base interactions energy: -407.939 where: short stacking energy: -151.477 Base-Backbone interact. energy: -0.005 local terms energy: -145.755456 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -51.398 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: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -562.161969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.161969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.439970 (E_RNA) where: Base-Base interactions energy: -415.652 where: short stacking energy: -160.116 Base-Backbone interact. energy: 0.620 local terms energy: -147.407442 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -558.476017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.476017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.026735 (E_RNA) where: Base-Base interactions energy: -411.474 where: short stacking energy: -153.947 Base-Backbone interact. energy: -0.399 local terms energy: -147.153476 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -492.482278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.482278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.331205 (E_RNA) where: Base-Base interactions energy: -351.338 where: short stacking energy: -120.889 Base-Backbone interact. energy: -1.501 local terms energy: -141.492822 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -38.655 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -596.854851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.854851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.338364 (E_RNA) where: Base-Base interactions energy: -428.706 where: short stacking energy: -167.006 Base-Backbone interact. energy: -0.001 local terms energy: -168.631564 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -603.523587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.523587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.604418 (E_RNA) where: Base-Base interactions energy: -433.250 where: short stacking energy: -160.098 Base-Backbone interact. energy: 0.559 local terms energy: -170.914080 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -579.844512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.844512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.098049 (E_RNA) where: Base-Base interactions energy: -417.835 where: short stacking energy: -160.758 Base-Backbone interact. energy: -0.305 local terms energy: -162.459123 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -580.651618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.651618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.681033 (E_RNA) where: Base-Base interactions energy: -424.287 where: short stacking energy: -159.720 Base-Backbone interact. energy: -0.001 local terms energy: -156.392879 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -574.392256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.392256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.621384 (E_RNA) where: Base-Base interactions energy: -422.768 where: short stacking energy: -157.628 Base-Backbone interact. energy: -0.010 local terms energy: -151.843478 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -557.926004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.926004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.997810 (E_RNA) where: Base-Base interactions energy: -409.643 where: short stacking energy: -155.894 Base-Backbone interact. energy: -0.216 local terms energy: -148.139079 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -45.308 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -551.158587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.158587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.542330 (E_RNA) where: Base-Base interactions energy: -407.291 where: short stacking energy: -153.575 Base-Backbone interact. energy: -0.025 local terms energy: -144.225748 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -552.797550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.797550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.440653 (E_RNA) where: Base-Base interactions energy: -411.068 where: short stacking energy: -153.213 Base-Backbone interact. energy: -0.002 local terms energy: -142.370984 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -47.801 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: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -539.938755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.938755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.174456 (E_RNA) where: Base-Base interactions energy: -398.109 where: short stacking energy: -151.955 Base-Backbone interact. energy: -0.005 local terms energy: -142.060346 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -470.514009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.514009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.762610 (E_RNA) where: Base-Base interactions energy: -336.872 where: short stacking energy: -129.784 Base-Backbone interact. energy: -1.085 local terms energy: -137.804792 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -38.646 Dist. restrs. and SS energy: 5.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -603.811327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.811327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.915162 (E_RNA) where: Base-Base interactions energy: -440.088 where: short stacking energy: -172.461 Base-Backbone interact. energy: -0.240 local terms energy: -164.300490 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -51.729 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -599.937050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.937050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.020861 (E_RNA) where: Base-Base interactions energy: -440.341 where: short stacking energy: -171.348 Base-Backbone interact. energy: -0.001 local terms energy: -159.967028 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -579.451900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.451900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.708090 (E_RNA) where: Base-Base interactions energy: -417.197 where: short stacking energy: -160.100 Base-Backbone interact. energy: -0.041 local terms energy: -162.469226 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -47.794 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: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -576.556854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.556854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.871284 (E_RNA) where: Base-Base interactions energy: -420.758 where: short stacking energy: -158.321 Base-Backbone interact. energy: 0.524 local terms energy: -157.418060 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -570.595284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.595284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.055908 (E_RNA) where: Base-Base interactions energy: -418.568 where: short stacking energy: -156.645 Base-Backbone interact. energy: -0.004 local terms energy: -152.483807 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -46.056 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -568.013428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.013428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.061941 (E_RNA) where: Base-Base interactions energy: -412.290 where: short stacking energy: -162.230 Base-Backbone interact. energy: -0.001 local terms energy: -156.770403 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -51.796 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -556.108653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.108653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.624041 (E_RNA) where: Base-Base interactions energy: -402.993 where: short stacking energy: -155.301 Base-Backbone interact. energy: -0.001 local terms energy: -153.629446 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -49.765 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: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -551.450802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.450802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.516452 (E_RNA) where: Base-Base interactions energy: -411.893 where: short stacking energy: -153.002 Base-Backbone interact. energy: -0.034 local terms energy: -139.589588 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -551.138508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.138508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.788430 (E_RNA) where: Base-Base interactions energy: -405.102 where: short stacking energy: -153.578 Base-Backbone interact. energy: 0.080 local terms energy: -146.766812 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -49.742 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: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -461.487467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.487467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.418833 (E_RNA) where: Base-Base interactions energy: -338.892 where: short stacking energy: -119.702 Base-Backbone interact. energy: -0.278 local terms energy: -124.249354 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -35.781 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -601.355867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.355867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.485772 (E_RNA) where: Base-Base interactions energy: -430.467 where: short stacking energy: -163.675 Base-Backbone interact. energy: -0.001 local terms energy: -171.615977 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -34.729 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -51.748 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -599.243590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.243590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.564455 (E_RNA) where: Base-Base interactions energy: -426.634 where: short stacking energy: -160.597 Base-Backbone interact. energy: -0.001 local terms energy: -172.929907 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -34.787 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -52.469 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -584.443572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.443572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.862999 (E_RNA) where: Base-Base interactions energy: -431.529 where: short stacking energy: -165.165 Base-Backbone interact. energy: -0.005 local terms energy: -153.329456 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -575.580598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.580598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.650947 (E_RNA) where: Base-Base interactions energy: -426.323 where: short stacking energy: -163.618 Base-Backbone interact. energy: -0.001 local terms energy: -149.455460 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -571.535122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.535122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.635540 (E_RNA) where: Base-Base interactions energy: -422.307 where: short stacking energy: -162.383 Base-Backbone interact. energy: -0.003 local terms energy: -149.325384 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -52.307 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -569.488029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.488029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.852078 (E_RNA) where: Base-Base interactions energy: -413.950 where: short stacking energy: -155.283 Base-Backbone interact. energy: -0.001 local terms energy: -155.900914 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -559.038876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.038876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.241607 (E_RNA) where: Base-Base interactions energy: -413.651 where: short stacking energy: -155.578 Base-Backbone interact. energy: -0.001 local terms energy: -145.589914 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -547.539107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.539107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.962132 (E_RNA) where: Base-Base interactions energy: -406.533 where: short stacking energy: -152.923 Base-Backbone interact. energy: -0.022 local terms energy: -141.407198 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -44.761 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -547.148677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.148677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.405520 (E_RNA) where: Base-Base interactions energy: -405.566 where: short stacking energy: -148.254 Base-Backbone interact. energy: -0.001 local terms energy: -141.838956 where: bonds (distance) C4'-P energy: -12.797 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -433.256860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.256860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.575596 (E_RNA) where: Base-Base interactions energy: -332.961 where: short stacking energy: -120.794 Base-Backbone interact. energy: 1.175 local terms energy: -106.789249 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -33.404 Dist. restrs. and SS energy: 5.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -599.704524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.704524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.750705 (E_RNA) where: Base-Base interactions energy: -439.253 where: short stacking energy: -169.677 Base-Backbone interact. energy: -0.003 local terms energy: -160.494971 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -49.660 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: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -584.904151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.904151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.141984 (E_RNA) where: Base-Base interactions energy: -422.627 where: short stacking energy: -161.248 Base-Backbone interact. energy: -0.006 local terms energy: -162.508335 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -588.688268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.688268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.779802 (E_RNA) where: Base-Base interactions energy: -424.324 where: short stacking energy: -158.808 Base-Backbone interact. energy: -0.041 local terms energy: -164.414655 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -52.587 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: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -583.618183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.618183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.723126 (E_RNA) where: Base-Base interactions energy: -420.319 where: short stacking energy: -160.546 Base-Backbone interact. energy: -0.000 local terms energy: -163.403701 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -36.723 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -49.453 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: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -569.568867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.568867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.840126 (E_RNA) where: Base-Base interactions energy: -410.525 where: short stacking energy: -158.728 Base-Backbone interact. energy: -0.003 local terms energy: -159.312862 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -567.954802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.954802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.318609 (E_RNA) where: Base-Base interactions energy: -413.185 where: short stacking energy: -158.307 Base-Backbone interact. energy: -0.002 local terms energy: -155.379749 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -560.068483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.068483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.622480 (E_RNA) where: Base-Base interactions energy: -409.463 where: short stacking energy: -158.873 Base-Backbone interact. energy: -0.008 local terms energy: -151.151920 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -540.704427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.704427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.302815 (E_RNA) where: Base-Base interactions energy: -403.421 where: short stacking energy: -152.945 Base-Backbone interact. energy: -0.002 local terms energy: -137.879056 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -548.740359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.740359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.875167 (E_RNA) where: Base-Base interactions energy: -408.665 where: short stacking energy: -156.235 Base-Backbone interact. energy: -0.217 local terms energy: -139.993476 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -49.217 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: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -472.311809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.311809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.763533 (E_RNA) where: Base-Base interactions energy: -363.251 where: short stacking energy: -138.085 Base-Backbone interact. energy: 5.436 local terms energy: -115.949278 where: bonds (distance) C4'-P energy: -7.944 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -38.323 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: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -591.482181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.482181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.766763 (E_RNA) where: Base-Base interactions energy: -432.802 where: short stacking energy: -161.620 Base-Backbone interact. energy: -0.045 local terms energy: -158.920093 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -49.381 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: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -585.253462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.253462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.555606 (E_RNA) where: Base-Base interactions energy: -430.023 where: short stacking energy: -162.222 Base-Backbone interact. energy: -0.002 local terms energy: -155.530475 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -50.576 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: 205 Temperature: 1.000000 Total energy: -584.001859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.001859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.110530 (E_RNA) where: Base-Base interactions energy: -416.219 where: short stacking energy: -157.610 Base-Backbone interact. energy: -0.041 local terms energy: -167.849716 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -50.448 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: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -580.678252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.678252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.991619 (E_RNA) where: Base-Base interactions energy: -416.494 where: short stacking energy: -156.047 Base-Backbone interact. energy: -0.001 local terms energy: -164.496888 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -570.200707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.200707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.540442 (E_RNA) where: Base-Base interactions energy: -412.889 where: short stacking energy: -157.219 Base-Backbone interact. energy: -0.660 local terms energy: -156.991611 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -50.993 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: 6, replica: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -561.556213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.556213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.821544 (E_RNA) where: Base-Base interactions energy: -407.482 where: short stacking energy: -154.346 Base-Backbone interact. energy: -0.040 local terms energy: -154.299895 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -51.435 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -561.363897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.363897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.673765 (E_RNA) where: Base-Base interactions energy: -405.390 where: short stacking energy: -151.476 Base-Backbone interact. energy: -0.001 local terms energy: -156.283415 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -49.948 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: 8, replica: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -550.667861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.667861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.000334 (E_RNA) where: Base-Base interactions energy: -405.238 where: short stacking energy: -155.518 Base-Backbone interact. energy: -0.000 local terms energy: -145.761920 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -546.208362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.208362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.549165 (E_RNA) where: Base-Base interactions energy: -397.663 where: short stacking energy: -153.648 Base-Backbone interact. energy: -0.003 local terms energy: -148.883469 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -48.450 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: 10, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -458.539805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.539805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.424422 (E_RNA) where: Base-Base interactions energy: -342.160 where: short stacking energy: -121.803 Base-Backbone interact. energy: 0.308 local terms energy: -118.572812 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -37.063 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -594.475787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.475787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.723911 (E_RNA) where: Base-Base interactions energy: -437.590 where: short stacking energy: -164.165 Base-Backbone interact. energy: -0.002 local terms energy: -157.131906 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -579.805216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.805216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.984409 (E_RNA) where: Base-Base interactions energy: -428.035 where: short stacking energy: -162.763 Base-Backbone interact. energy: -0.002 local terms energy: -152.214872 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -594.412225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.412225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.717173 (E_RNA) where: Base-Base interactions energy: -433.979 where: short stacking energy: -171.380 Base-Backbone interact. energy: -0.042 local terms energy: -160.696563 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -51.225 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: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -579.476824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.476824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.506489 (E_RNA) where: Base-Base interactions energy: -414.687 where: short stacking energy: -155.031 Base-Backbone interact. energy: -0.002 local terms energy: -164.818295 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -573.427605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.427605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.975061 (E_RNA) where: Base-Base interactions energy: -412.516 where: short stacking energy: -162.142 Base-Backbone interact. energy: -0.012 local terms energy: -161.446575 where: bonds (distance) C4'-P energy: -32.316 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -557.312384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.312384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.512910 (E_RNA) where: Base-Base interactions energy: -413.322 where: short stacking energy: -156.370 Base-Backbone interact. energy: -0.156 local terms energy: -144.035138 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -46.520 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -563.980677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.980677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.134613 (E_RNA) where: Base-Base interactions energy: -423.343 where: short stacking energy: -162.930 Base-Backbone interact. energy: -0.001 local terms energy: -140.790790 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -548.307370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.307370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.780876 (E_RNA) where: Base-Base interactions energy: -412.190 where: short stacking energy: -154.201 Base-Backbone interact. energy: -0.002 local terms energy: -136.589147 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -529.679601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.679601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.238006 (E_RNA) where: Base-Base interactions energy: -400.658 where: short stacking energy: -148.549 Base-Backbone interact. energy: -0.002 local terms energy: -129.577839 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -455.013532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.013532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.340383 (E_RNA) where: Base-Base interactions energy: -334.771 where: short stacking energy: -114.624 Base-Backbone interact. energy: -0.161 local terms energy: -128.408641 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -31.782 Dist. restrs. and SS energy: 8.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -594.137599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.137599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.353014 (E_RNA) where: Base-Base interactions energy: -429.239 where: short stacking energy: -164.531 Base-Backbone interact. energy: -0.002 local terms energy: -165.111826 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -50.239 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: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -580.384556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.384556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.526995 (E_RNA) where: Base-Base interactions energy: -426.819 where: short stacking energy: -164.083 Base-Backbone interact. energy: -0.002 local terms energy: -154.311582 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: 0.142 (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: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -581.863470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.863470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.246982 (E_RNA) where: Base-Base interactions energy: -423.607 where: short stacking energy: -156.463 Base-Backbone interact. energy: -0.239 local terms energy: -158.400689 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -575.540943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.540943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.827108 (E_RNA) where: Base-Base interactions energy: -419.769 where: short stacking energy: -163.123 Base-Backbone interact. energy: -0.633 local terms energy: -155.425499 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -51.650 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -563.112672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.112672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.316843 (E_RNA) where: Base-Base interactions energy: -410.946 where: short stacking energy: -155.826 Base-Backbone interact. energy: -0.000 local terms energy: -152.370522 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -47.114 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -564.286896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.286896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.455313 (E_RNA) where: Base-Base interactions energy: -410.362 where: short stacking energy: -156.503 Base-Backbone interact. energy: -0.000 local terms energy: -154.092891 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -556.450002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.450002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.029096 (E_RNA) where: Base-Base interactions energy: -402.261 where: short stacking energy: -158.038 Base-Backbone interact. energy: -0.008 local terms energy: -154.759689 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -48.382 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: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -557.122509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.122509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.177746 (E_RNA) where: Base-Base interactions energy: -421.853 where: short stacking energy: -157.855 Base-Backbone interact. energy: -0.004 local terms energy: -135.321003 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -47.658 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: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -533.190949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.190949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.435734 (E_RNA) where: Base-Base interactions energy: -396.407 where: short stacking energy: -146.298 Base-Backbone interact. energy: -0.010 local terms energy: -137.018040 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -463.620163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.620163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.858424 (E_RNA) where: Base-Base interactions energy: -347.746 where: short stacking energy: -123.836 Base-Backbone interact. energy: 0.965 local terms energy: -118.077054 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -33.401 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -593.723700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.723700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.793491 (E_RNA) where: Base-Base interactions energy: -438.100 where: short stacking energy: -165.899 Base-Backbone interact. energy: -0.000 local terms energy: -157.581413 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.888 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -595.326001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.326001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.957010 (E_RNA) where: Base-Base interactions energy: -428.453 where: short stacking energy: -162.902 Base-Backbone interact. energy: -0.003 local terms energy: -167.500775 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -590.256874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.256874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.584552 (E_RNA) where: Base-Base interactions energy: -428.120 where: short stacking energy: -163.479 Base-Backbone interact. energy: -0.001 local terms energy: -162.463272 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -584.861858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.861858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.938732 (E_RNA) where: Base-Base interactions energy: -432.084 where: short stacking energy: -165.864 Base-Backbone interact. energy: -0.002 local terms energy: -152.853019 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -52.177 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -578.230808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.230808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.488855 (E_RNA) where: Base-Base interactions energy: -421.776 where: short stacking energy: -157.835 Base-Backbone interact. energy: -0.001 local terms energy: -157.278305 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -560.537959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.537959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.835796 (E_RNA) where: Base-Base interactions energy: -407.612 where: short stacking energy: -153.731 Base-Backbone interact. energy: -0.283 local terms energy: -152.940829 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -48.015 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: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -543.425364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.425364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.713629 (E_RNA) where: Base-Base interactions energy: -397.709 where: short stacking energy: -148.881 Base-Backbone interact. energy: -0.000 local terms energy: -146.004527 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -545.481685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.481685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.931285 (E_RNA) where: Base-Base interactions energy: -402.052 where: short stacking energy: -148.842 Base-Backbone interact. energy: -0.123 local terms energy: -143.756395 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -46.348 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -537.121525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.121525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.597741 (E_RNA) where: Base-Base interactions energy: -407.009 where: short stacking energy: -158.424 Base-Backbone interact. energy: -0.004 local terms energy: -130.584921 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -46.869 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: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -488.926246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.926246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.139687 (E_RNA) where: Base-Base interactions energy: -354.622 where: short stacking energy: -125.948 Base-Backbone interact. energy: 1.257 local terms energy: -136.774337 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -594.041955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.041955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.275794 (E_RNA) where: Base-Base interactions energy: -433.855 where: short stacking energy: -162.116 Base-Backbone interact. energy: -0.000 local terms energy: -162.922190 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.502 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -599.344558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.344558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.465282 (E_RNA) where: Base-Base interactions energy: -430.447 where: short stacking energy: -160.593 Base-Backbone interact. energy: -0.123 local terms energy: -169.890762 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -51.763 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -576.446875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.446875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.712480 (E_RNA) where: Base-Base interactions energy: -425.716 where: short stacking energy: -159.443 Base-Backbone interact. energy: -0.003 local terms energy: -150.993307 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -578.405208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.405208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.567756 (E_RNA) where: Base-Base interactions energy: -416.347 where: short stacking energy: -155.173 Base-Backbone interact. energy: -0.106 local terms energy: -162.115131 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -49.141 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: 209 Temperature: 1.100000 Total energy: -577.671456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.671456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.812723 (E_RNA) where: Base-Base interactions energy: -424.469 where: short stacking energy: -161.052 Base-Backbone interact. energy: -0.001 local terms energy: -153.342330 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -563.348940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.348940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.857841 (E_RNA) where: Base-Base interactions energy: -419.351 where: short stacking energy: -161.889 Base-Backbone interact. energy: -0.009 local terms energy: -144.497677 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -46.799 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: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -550.191878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.191878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.707634 (E_RNA) where: Base-Base interactions energy: -404.377 where: short stacking energy: -151.336 Base-Backbone interact. energy: -0.005 local terms energy: -148.045686 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.720 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -554.637909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.637909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.936747 (E_RNA) where: Base-Base interactions energy: -408.724 where: short stacking energy: -157.648 Base-Backbone interact. energy: -0.001 local terms energy: -146.212274 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -48.879 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: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -533.312690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.312690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.610775 (E_RNA) where: Base-Base interactions energy: -384.427 where: short stacking energy: -137.886 Base-Backbone interact. energy: -0.052 local terms energy: -149.132027 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -47.257 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -447.642042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.642042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.219226 (E_RNA) where: Base-Base interactions energy: -328.436 where: short stacking energy: -120.777 Base-Backbone interact. energy: 0.951 local terms energy: -125.734699 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 5.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -605.961894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.961894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.216227 (E_RNA) where: Base-Base interactions energy: -432.828 where: short stacking energy: -162.271 Base-Backbone interact. energy: -0.000 local terms energy: -173.388297 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -30.344 tors. eta vs tors. theta energy: -51.554 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -587.809666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.809666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.091755 (E_RNA) where: Base-Base interactions energy: -435.330 where: short stacking energy: -169.362 Base-Backbone interact. energy: -0.009 local terms energy: -155.280241 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.528 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -588.189493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.189493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.524854 (E_RNA) where: Base-Base interactions energy: -430.293 where: short stacking energy: -165.233 Base-Backbone interact. energy: -0.014 local terms energy: -158.312170 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -576.801946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.801946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.136942 (E_RNA) where: Base-Base interactions energy: -425.867 where: short stacking energy: -162.273 Base-Backbone interact. energy: -0.011 local terms energy: -151.258926 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -567.234599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.234599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.510189 (E_RNA) where: Base-Base interactions energy: -418.517 where: short stacking energy: -156.234 Base-Backbone interact. energy: -0.043 local terms energy: -148.949888 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -568.048405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.048405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.308403 (E_RNA) where: Base-Base interactions energy: -419.427 where: short stacking energy: -160.194 Base-Backbone interact. energy: -0.001 local terms energy: -148.881127 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -51.636 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: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -569.637240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.637240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.908433 (E_RNA) where: Base-Base interactions energy: -419.776 where: short stacking energy: -159.417 Base-Backbone interact. energy: -0.001 local terms energy: -151.205134 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -548.558226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.558226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.219958 (E_RNA) where: Base-Base interactions energy: -408.948 where: short stacking energy: -152.832 Base-Backbone interact. energy: -0.008 local terms energy: -140.263961 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -543.449163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.449163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.537765 (E_RNA) where: Base-Base interactions energy: -409.001 where: short stacking energy: -147.301 Base-Backbone interact. energy: -0.047 local terms energy: -135.520964 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -46.276 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -459.056909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.056909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.620256 (E_RNA) where: Base-Base interactions energy: -340.379 where: short stacking energy: -131.017 Base-Backbone interact. energy: -0.019 local terms energy: -122.221995 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -35.992 Dist. restrs. and SS energy: 3.563 (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: 211 Temperature: 0.900000 Total energy: -599.438019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.438019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.711737 (E_RNA) where: Base-Base interactions energy: -432.322 where: short stacking energy: -161.883 Base-Backbone interact. energy: -0.001 local terms energy: -167.388753 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -589.211939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.211939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.323463 (E_RNA) where: Base-Base interactions energy: -428.570 where: short stacking energy: -161.453 Base-Backbone interact. energy: -0.001 local terms energy: -161.898159 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -585.676273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.676273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.026998 (E_RNA) where: Base-Base interactions energy: -431.415 where: short stacking energy: -164.661 Base-Backbone interact. energy: -0.001 local terms energy: -154.815395 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -576.328645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.328645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.581949 (E_RNA) where: Base-Base interactions energy: -425.820 where: short stacking energy: -161.525 Base-Backbone interact. energy: -0.001 local terms energy: -150.760292 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -571.028091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.028091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.191573 (E_RNA) where: Base-Base interactions energy: -421.939 where: short stacking energy: -156.838 Base-Backbone interact. energy: -0.001 local terms energy: -149.251372 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -49.010 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: 211 Temperature: 1.150000 Total energy: -556.551605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.551605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.834391 (E_RNA) where: Base-Base interactions energy: -407.505 where: short stacking energy: -157.691 Base-Backbone interact. energy: -0.125 local terms energy: -149.291812 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -572.974665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.974665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.144176 (E_RNA) where: Base-Base interactions energy: -414.088 where: short stacking energy: -163.838 Base-Backbone interact. energy: -0.000 local terms energy: -159.055924 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -51.967 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -540.828925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.828925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.196542 (E_RNA) where: Base-Base interactions energy: -397.134 where: short stacking energy: -145.879 Base-Backbone interact. energy: -0.010 local terms energy: -144.052734 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -543.801125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.801125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.000171 (E_RNA) where: Base-Base interactions energy: -404.484 where: short stacking energy: -147.868 Base-Backbone interact. energy: -0.001 local terms energy: -139.515013 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -421.094339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.094339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.292493 (E_RNA) where: Base-Base interactions energy: -307.741 where: short stacking energy: -115.080 Base-Backbone interact. energy: 3.598 local terms energy: -122.148622 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -33.557 Dist. restrs. and SS energy: 5.198 (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: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -601.914713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.914713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.190338 (E_RNA) where: Base-Base interactions energy: -432.887 where: short stacking energy: -165.390 Base-Backbone interact. energy: -0.011 local terms energy: -171.158723 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.866 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -594.777374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.777374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.023236 (E_RNA) where: Base-Base interactions energy: -430.583 where: short stacking energy: -166.950 Base-Backbone interact. energy: -0.240 local terms energy: -164.200902 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -580.004384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.004384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.746735 (E_RNA) where: Base-Base interactions energy: -420.458 where: short stacking energy: -160.231 Base-Backbone interact. energy: -0.001 local terms energy: -160.288086 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -48.638 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: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -576.375211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.375211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.568723 (E_RNA) where: Base-Base interactions energy: -418.572 where: short stacking energy: -156.160 Base-Backbone interact. energy: -0.000 local terms energy: -157.996203 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -50.022 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: 212 Temperature: 1.100000 Total energy: -567.195806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.195806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.261500 (E_RNA) where: Base-Base interactions energy: -424.120 where: short stacking energy: -167.189 Base-Backbone interact. energy: -0.003 local terms energy: -143.776078 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -570.483035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.483035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.570834 (E_RNA) where: Base-Base interactions energy: -413.412 where: short stacking energy: -158.540 Base-Backbone interact. energy: -0.043 local terms energy: -157.115879 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -560.138390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.138390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.196731 (E_RNA) where: Base-Base interactions energy: -408.343 where: short stacking energy: -149.526 Base-Backbone interact. energy: -0.013 local terms energy: -151.841203 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -556.347141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.347141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.713450 (E_RNA) where: Base-Base interactions energy: -415.769 where: short stacking energy: -153.124 Base-Backbone interact. energy: -0.002 local terms energy: -140.942469 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -545.754347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.754347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.580382 (E_RNA) where: Base-Base interactions energy: -399.773 where: short stacking energy: -153.768 Base-Backbone interact. energy: -0.239 local terms energy: -146.568093 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -48.211 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: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -437.330910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.330910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.359151 (E_RNA) where: Base-Base interactions energy: -323.639 where: short stacking energy: -121.783 Base-Backbone interact. energy: -0.172 local terms energy: -118.547966 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -34.069 Dist. restrs. and SS energy: 5.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -591.327444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.327444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.397505 (E_RNA) where: Base-Base interactions energy: -430.842 where: short stacking energy: -158.844 Base-Backbone interact. energy: -0.000 local terms energy: -160.555396 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -50.302 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: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -592.160047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.160047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.680412 (E_RNA) where: Base-Base interactions energy: -435.115 where: short stacking energy: -172.795 Base-Backbone interact. energy: -0.001 local terms energy: -157.565065 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -49.477 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: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -586.560891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.560891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.734200 (E_RNA) where: Base-Base interactions energy: -431.843 where: short stacking energy: -166.623 Base-Backbone interact. energy: -0.003 local terms energy: -154.887988 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -572.986337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.986337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.129344 (E_RNA) where: Base-Base interactions energy: -425.325 where: short stacking energy: -162.818 Base-Backbone interact. energy: -0.002 local terms energy: -147.802939 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -568.681601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.681601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.841420 (E_RNA) where: Base-Base interactions energy: -410.841 where: short stacking energy: -158.776 Base-Backbone interact. energy: -0.003 local terms energy: -157.997413 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -555.248134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.248134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.627107 (E_RNA) where: Base-Base interactions energy: -406.943 where: short stacking energy: -156.063 Base-Backbone interact. energy: -0.016 local terms energy: -148.668312 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -49.173 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: 213 Temperature: 1.200000 Total energy: -556.007363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.007363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.027891 (E_RNA) where: Base-Base interactions energy: -408.142 where: short stacking energy: -152.593 Base-Backbone interact. energy: -0.315 local terms energy: -147.571453 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -542.646053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.646053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.791030 (E_RNA) where: Base-Base interactions energy: -404.254 where: short stacking energy: -149.866 Base-Backbone interact. energy: -0.000 local terms energy: -138.537089 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -47.975 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: 9, replica: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -549.658538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.658538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.213456 (E_RNA) where: Base-Base interactions energy: -405.694 where: short stacking energy: -156.105 Base-Backbone interact. energy: -0.004 local terms energy: -144.514899 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -50.798 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: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -455.389730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.389730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.592501 (E_RNA) where: Base-Base interactions energy: -333.737 where: short stacking energy: -133.151 Base-Backbone interact. energy: -0.051 local terms energy: -125.804950 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -34.220 Dist. restrs. and SS energy: 4.203 (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: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -595.912063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.912063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.946933 (E_RNA) where: Base-Base interactions energy: -433.030 where: short stacking energy: -163.323 Base-Backbone interact. energy: -0.001 local terms energy: -163.437366 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -588.839524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.839524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.278646 (E_RNA) where: Base-Base interactions energy: -425.295 where: short stacking energy: -163.330 Base-Backbone interact. energy: -0.000 local terms energy: -163.983414 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -564.026872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.026872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.285263 (E_RNA) where: Base-Base interactions energy: -421.667 where: short stacking energy: -157.298 Base-Backbone interact. energy: -0.000 local terms energy: -142.617890 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -46.805 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: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -582.733900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.733900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.929587 (E_RNA) where: Base-Base interactions energy: -422.557 where: short stacking energy: -161.666 Base-Backbone interact. energy: -0.000 local terms energy: -160.371752 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -578.480885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.480885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.067366 (E_RNA) where: Base-Base interactions energy: -416.825 where: short stacking energy: -161.142 Base-Backbone interact. energy: -0.000 local terms energy: -162.242301 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -52.749 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: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -563.623999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.623999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.836957 (E_RNA) where: Base-Base interactions energy: -413.164 where: short stacking energy: -151.269 Base-Backbone interact. energy: -0.000 local terms energy: -150.672460 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -49.712 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: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -555.798399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.798399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.663446 (E_RNA) where: Base-Base interactions energy: -395.194 where: short stacking energy: -149.716 Base-Backbone interact. energy: -0.001 local terms energy: -162.772273 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -554.737422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.737422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.706556 (E_RNA) where: Base-Base interactions energy: -397.704 where: short stacking energy: -154.402 Base-Backbone interact. energy: -0.004 local terms energy: -157.998694 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -50.118 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: 9, replica: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -546.997089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.997089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.219920 (E_RNA) where: Base-Base interactions energy: -404.785 where: short stacking energy: -149.450 Base-Backbone interact. energy: -0.001 local terms energy: -142.433849 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -50.922 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: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -448.489944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.489944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.772082 (E_RNA) where: Base-Base interactions energy: -317.356 where: short stacking energy: -125.579 Base-Backbone interact. energy: -0.202 local terms energy: -142.213703 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -42.233 Dist. restrs. and SS energy: 11.282 (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: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -600.157838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.157838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.302603 (E_RNA) where: Base-Base interactions energy: -430.294 where: short stacking energy: -163.008 Base-Backbone interact. energy: -0.003 local terms energy: -170.564158 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -34.808 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -594.947294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.947294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.143714 (E_RNA) where: Base-Base interactions energy: -423.421 where: short stacking energy: -162.501 Base-Backbone interact. energy: -0.001 local terms energy: -171.721498 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -50.479 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: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -573.412227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.412227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.717979 (E_RNA) where: Base-Base interactions energy: -424.696 where: short stacking energy: -158.560 Base-Backbone interact. energy: -0.054 local terms energy: -148.967465 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -46.592 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: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -581.432404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.432404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.603448 (E_RNA) where: Base-Base interactions energy: -415.930 where: short stacking energy: -157.265 Base-Backbone interact. energy: -0.001 local terms energy: -166.133020 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -566.432784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.432784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.445829 (E_RNA) where: Base-Base interactions energy: -418.092 where: short stacking energy: -159.952 Base-Backbone interact. energy: -0.042 local terms energy: -148.311467 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -568.966299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.966299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.052320 (E_RNA) where: Base-Base interactions energy: -410.326 where: short stacking energy: -159.147 Base-Backbone interact. energy: -0.011 local terms energy: -158.715684 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -49.552 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: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -548.557388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.557388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.977905 (E_RNA) where: Base-Base interactions energy: -406.669 where: short stacking energy: -151.855 Base-Backbone interact. energy: -0.002 local terms energy: -142.306642 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -556.118430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.118430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.752864 (E_RNA) where: Base-Base interactions energy: -403.870 where: short stacking energy: -153.990 Base-Backbone interact. energy: -0.003 local terms energy: -152.880535 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -541.427322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.427322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.135221 (E_RNA) where: Base-Base interactions energy: -397.520 where: short stacking energy: -145.171 Base-Backbone interact. energy: -0.003 local terms energy: -144.611629 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -47.071 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: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -538.647638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.647638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.964689 (E_RNA) where: Base-Base interactions energy: -404.817 where: short stacking energy: -154.291 Base-Backbone interact. energy: -0.001 local terms energy: -134.146536 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -47.649 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: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -599.798196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.798196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.958385 (E_RNA) where: Base-Base interactions energy: -427.505 where: short stacking energy: -164.225 Base-Backbone interact. energy: -0.004 local terms energy: -172.448988 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -586.820024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.820024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.045685 (E_RNA) where: Base-Base interactions energy: -428.719 where: short stacking energy: -166.856 Base-Backbone interact. energy: -0.002 local terms energy: -158.325035 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -50.269 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: 216 Temperature: 1.000000 Total energy: -592.230446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.230446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.415244 (E_RNA) where: Base-Base interactions energy: -428.770 where: short stacking energy: -166.286 Base-Backbone interact. energy: -0.240 local terms energy: -164.949014 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -51.998 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.544 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -563.693830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.693830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.831686 (E_RNA) where: Base-Base interactions energy: -416.388 where: short stacking energy: -153.919 Base-Backbone interact. energy: -0.015 local terms energy: -147.428299 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -579.590436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.590436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.989966 (E_RNA) where: Base-Base interactions energy: -419.601 where: short stacking energy: -156.592 Base-Backbone interact. energy: -0.006 local terms energy: -160.382676 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -49.371 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: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -553.533585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.533585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.925735 (E_RNA) where: Base-Base interactions energy: -403.644 where: short stacking energy: -147.433 Base-Backbone interact. energy: -0.029 local terms energy: -150.251978 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -46.936 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: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -562.096071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.096071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.333005 (E_RNA) where: Base-Base interactions energy: -414.264 where: short stacking energy: -158.302 Base-Backbone interact. energy: -0.001 local terms energy: -148.067923 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -49.611 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: 216 Temperature: 1.250000 Total energy: -539.187017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.187017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.507088 (E_RNA) where: Base-Base interactions energy: -402.640 where: short stacking energy: -145.414 Base-Backbone interact. energy: -0.048 local terms energy: -136.818847 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -549.136706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.136706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.606769 (E_RNA) where: Base-Base interactions energy: -393.761 where: short stacking energy: -148.232 Base-Backbone interact. energy: -0.008 local terms energy: -155.837293 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -48.638 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: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -512.738655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.738655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.087775 (E_RNA) where: Base-Base interactions energy: -387.329 where: short stacking energy: -139.529 Base-Backbone interact. energy: -0.577 local terms energy: -125.181941 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -12.631 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -47.670 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: 1, replica: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -603.529962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.529962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.931890 (E_RNA) where: Base-Base interactions energy: -432.964 where: short stacking energy: -166.933 Base-Backbone interact. energy: -0.002 local terms energy: -171.081709 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -53.234 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -593.989182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.989182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.604906 (E_RNA) where: Base-Base interactions energy: -424.776 where: short stacking energy: -162.083 Base-Backbone interact. energy: -0.163 local terms energy: -169.919070 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: -51.458 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -592.517332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.517332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.666646 (E_RNA) where: Base-Base interactions energy: -432.324 where: short stacking energy: -166.923 Base-Backbone interact. energy: -0.001 local terms energy: -160.341738 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -570.360710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.360710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.607278 (E_RNA) where: Base-Base interactions energy: -419.197 where: short stacking energy: -157.228 Base-Backbone interact. energy: -0.001 local terms energy: -151.409804 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -576.287002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.287002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.758033 (E_RNA) where: Base-Base interactions energy: -409.989 where: short stacking energy: -151.562 Base-Backbone interact. energy: -0.000 local terms energy: -166.768606 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -552.416727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.416727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.824432 (E_RNA) where: Base-Base interactions energy: -409.412 where: short stacking energy: -149.555 Base-Backbone interact. energy: -0.042 local terms energy: -143.370602 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -561.175864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.175864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.514609 (E_RNA) where: Base-Base interactions energy: -400.557 where: short stacking energy: -145.906 Base-Backbone interact. energy: -0.001 local terms energy: -160.956614 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -49.563 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: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -548.010911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.010911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.380901 (E_RNA) where: Base-Base interactions energy: -405.429 where: short stacking energy: -157.331 Base-Backbone interact. energy: -0.003 local terms energy: -142.949148 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -46.750 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -534.049309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.049309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.504387 (E_RNA) where: Base-Base interactions energy: -403.994 where: short stacking energy: -153.850 Base-Backbone interact. energy: -0.003 local terms energy: -130.508026 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -523.576512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.576512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.148915 (E_RNA) where: Base-Base interactions energy: -390.389 where: short stacking energy: -148.951 Base-Backbone interact. energy: -0.002 local terms energy: -133.758296 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -16.380 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -43.884 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: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -593.253431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.253431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.630413 (E_RNA) where: Base-Base interactions energy: -433.243 where: short stacking energy: -161.775 Base-Backbone interact. energy: -0.001 local terms energy: -160.448939 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -593.352004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.352004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.717574 (E_RNA) where: Base-Base interactions energy: -429.315 where: short stacking energy: -166.934 Base-Backbone interact. energy: -0.019 local terms energy: -164.384129 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -51.241 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: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -581.759214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.759214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.900134 (E_RNA) where: Base-Base interactions energy: -430.686 where: short stacking energy: -161.346 Base-Backbone interact. energy: -0.001 local terms energy: -151.212753 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -571.083719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.083719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.295627 (E_RNA) where: Base-Base interactions energy: -417.757 where: short stacking energy: -156.582 Base-Backbone interact. energy: -0.001 local terms energy: -154.545307 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -577.796113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.796113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.948256 (E_RNA) where: Base-Base interactions energy: -421.144 where: short stacking energy: -155.062 Base-Backbone interact. energy: -0.002 local terms energy: -156.801543 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -50.418 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: 218 Temperature: 1.150000 Total energy: -568.633673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.633673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.470619 (E_RNA) where: Base-Base interactions energy: -407.349 where: short stacking energy: -154.263 Base-Backbone interact. energy: -0.002 local terms energy: -163.014381 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -47.036 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -560.336537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.336537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.755061 (E_RNA) where: Base-Base interactions energy: -407.634 where: short stacking energy: -156.383 Base-Backbone interact. energy: -0.001 local terms energy: -155.438227 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.318 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -542.491282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.491282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.007524 (E_RNA) where: Base-Base interactions energy: -387.506 where: short stacking energy: -138.346 Base-Backbone interact. energy: -0.003 local terms energy: -155.497672 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -46.621 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -555.537499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.537499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.841312 (E_RNA) where: Base-Base interactions energy: -414.862 where: short stacking energy: -153.660 Base-Backbone interact. energy: -0.122 local terms energy: -140.857282 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -50.329 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: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -520.826460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.826460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.016639 (E_RNA) where: Base-Base interactions energy: -398.341 where: short stacking energy: -152.203 Base-Backbone interact. energy: -0.193 local terms energy: -122.483381 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -45.461 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: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -596.404750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.404750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.568070 (E_RNA) where: Base-Base interactions energy: -437.477 where: short stacking energy: -166.829 Base-Backbone interact. energy: -0.002 local terms energy: -161.236084 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -52.094 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.147 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -592.935084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.935084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.252933 (E_RNA) where: Base-Base interactions energy: -430.857 where: short stacking energy: -159.144 Base-Backbone interact. energy: -0.041 local terms energy: -162.871259 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -52.426 Dist. restrs. and SS energy: 0.318 (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: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -588.600979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.600979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.977172 (E_RNA) where: Base-Base interactions energy: -423.065 where: short stacking energy: -161.428 Base-Backbone interact. energy: -0.001 local terms energy: -165.910995 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -50.497 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: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -571.402696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.402696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.461715 (E_RNA) where: Base-Base interactions energy: -414.126 where: short stacking energy: -151.233 Base-Backbone interact. energy: -0.004 local terms energy: -157.331968 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -563.537769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.537769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.022840 (E_RNA) where: Base-Base interactions energy: -411.571 where: short stacking energy: -155.723 Base-Backbone interact. energy: -0.001 local terms energy: -153.202644 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -558.552986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.552986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.817483 (E_RNA) where: Base-Base interactions energy: -406.634 where: short stacking energy: -157.025 Base-Backbone interact. energy: -0.003 local terms energy: -152.181114 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -562.393603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.393603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.788785 (E_RNA) where: Base-Base interactions energy: -406.145 where: short stacking energy: -153.659 Base-Backbone interact. energy: -0.006 local terms energy: -157.169823 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -552.869279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.869279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.176990 (E_RNA) where: Base-Base interactions energy: -398.588 where: short stacking energy: -153.703 Base-Backbone interact. energy: -0.001 local terms energy: -154.587266 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -535.904285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.904285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.521742 (E_RNA) where: Base-Base interactions energy: -391.063 where: short stacking energy: -150.767 Base-Backbone interact. energy: -0.001 local terms energy: -145.457372 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -45.553 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -521.770878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.770878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.412076 (E_RNA) where: Base-Base interactions energy: -392.552 where: short stacking energy: -150.284 Base-Backbone interact. energy: -0.576 local terms energy: -129.284007 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -45.996 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: 1, replica: 4 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -599.643683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.643683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.686761 (E_RNA) where: Base-Base interactions energy: -440.410 where: short stacking energy: -165.678 Base-Backbone interact. energy: -0.000 local terms energy: -159.276172 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -593.223884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.223884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.409658 (E_RNA) where: Base-Base interactions energy: -431.600 where: short stacking energy: -167.021 Base-Backbone interact. energy: -0.000 local terms energy: -163.302957 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.494 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -575.766734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.766734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.286308 (E_RNA) where: Base-Base interactions energy: -425.486 where: short stacking energy: -165.345 Base-Backbone interact. energy: -0.244 local terms energy: -150.556718 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -50.724 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: 4, replica: 9 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -570.932292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.932292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.121791 (E_RNA) where: Base-Base interactions energy: -414.758 where: short stacking energy: -152.764 Base-Backbone interact. energy: -0.003 local terms energy: -156.360710 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -49.483 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: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -560.809873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.809873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.953612 (E_RNA) where: Base-Base interactions energy: -406.568 where: short stacking energy: -151.792 Base-Backbone interact. energy: -0.012 local terms energy: -154.374011 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -560.529660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.529660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.888873 (E_RNA) where: Base-Base interactions energy: -413.624 where: short stacking energy: -155.086 Base-Backbone interact. energy: -0.123 local terms energy: -147.141454 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -552.536357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.536357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.976421 (E_RNA) where: Base-Base interactions energy: -402.779 where: short stacking energy: -150.916 Base-Backbone interact. energy: -0.001 local terms energy: -150.196701 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -550.105850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.105850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.592283 (E_RNA) where: Base-Base interactions energy: -397.921 where: short stacking energy: -148.131 Base-Backbone interact. energy: -0.092 local terms energy: -152.578698 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -541.467240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.467240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.979577 (E_RNA) where: Base-Base interactions energy: -393.434 where: short stacking energy: -152.099 Base-Backbone interact. energy: -0.006 local terms energy: -148.539873 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -530.228372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.228372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.673554 (E_RNA) where: Base-Base interactions energy: -390.125 where: short stacking energy: -138.755 Base-Backbone interact. energy: -0.255 local terms energy: -140.293054 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -46.650 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: 1, replica: 4 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -604.762995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.762995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.960492 (E_RNA) where: Base-Base interactions energy: -438.387 where: short stacking energy: -166.334 Base-Backbone interact. energy: -0.001 local terms energy: -166.572892 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -49.665 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: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -594.643900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.643900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.717184 (E_RNA) where: Base-Base interactions energy: -435.525 where: short stacking energy: -167.326 Base-Backbone interact. energy: -0.174 local terms energy: -159.018560 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -50.542 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: 221 Temperature: 1.000000 Total energy: -588.339909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.339909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.361880 (E_RNA) where: Base-Base interactions energy: -426.851 where: short stacking energy: -162.332 Base-Backbone interact. energy: -0.001 local terms energy: -161.509386 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -580.108351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.108351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.141948 (E_RNA) where: Base-Base interactions energy: -422.109 where: short stacking energy: -158.313 Base-Backbone interact. energy: -0.001 local terms energy: -158.621778 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -51.569 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -568.112280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.112280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.542640 (E_RNA) where: Base-Base interactions energy: -413.797 where: short stacking energy: -155.152 Base-Backbone interact. energy: -0.043 local terms energy: -154.702457 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -49.269 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: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -564.636714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.636714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.968139 (E_RNA) where: Base-Base interactions energy: -416.328 where: short stacking energy: -157.573 Base-Backbone interact. energy: -0.003 local terms energy: -148.636376 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -552.131412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.131412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.355841 (E_RNA) where: Base-Base interactions energy: -405.969 where: short stacking energy: -154.632 Base-Backbone interact. energy: -0.003 local terms energy: -146.383693 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -543.953388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.953388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.593049 (E_RNA) where: Base-Base interactions energy: -398.487 where: short stacking energy: -150.588 Base-Backbone interact. energy: -0.001 local terms energy: -146.105443 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -46.427 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -545.777904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.777904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.956583 (E_RNA) where: Base-Base interactions energy: -401.807 where: short stacking energy: -147.761 Base-Backbone interact. energy: -0.001 local terms energy: -144.148493 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -521.821184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.821184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.695325 (E_RNA) where: Base-Base interactions energy: -385.319 where: short stacking energy: -144.752 Base-Backbone interact. energy: -0.058 local terms energy: -137.317594 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -46.918 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -600.192248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.192248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.366776 (E_RNA) where: Base-Base interactions energy: -441.625 where: short stacking energy: -168.948 Base-Backbone interact. energy: -0.001 local terms energy: -158.741461 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -36.609 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -50.494 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: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -601.839022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.839022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.876578 (E_RNA) where: Base-Base interactions energy: -435.679 where: short stacking energy: -168.352 Base-Backbone interact. energy: -0.001 local terms energy: -166.196711 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -51.983 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -581.531444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.531444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.768166 (E_RNA) where: Base-Base interactions energy: -418.729 where: short stacking energy: -159.094 Base-Backbone interact. energy: -0.000 local terms energy: -163.038868 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -49.991 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: 222 Temperature: 1.050000 Total energy: -574.672858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.672858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.929331 (E_RNA) where: Base-Base interactions energy: -425.956 where: short stacking energy: -164.136 Base-Backbone interact. energy: -0.001 local terms energy: -148.972060 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -578.534008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.534008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.254477 (E_RNA) where: Base-Base interactions energy: -418.772 where: short stacking energy: -160.085 Base-Backbone interact. energy: -0.023 local terms energy: -161.134807 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -551.859619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.859619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.117517 (E_RNA) where: Base-Base interactions energy: -414.084 where: short stacking energy: -156.709 Base-Backbone interact. energy: -0.003 local terms energy: -138.030215 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -564.004485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.004485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.086846 (E_RNA) where: Base-Base interactions energy: -409.993 where: short stacking energy: -152.634 Base-Backbone interact. energy: -0.124 local terms energy: -153.970169 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -542.871348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.871348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.164648 (E_RNA) where: Base-Base interactions energy: -406.836 where: short stacking energy: -150.108 Base-Backbone interact. energy: -0.001 local terms energy: -136.327188 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -13.094 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -45.323 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: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -554.155261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.155261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.485299 (E_RNA) where: Base-Base interactions energy: -409.721 where: short stacking energy: -155.266 Base-Backbone interact. energy: -0.005 local terms energy: -146.694790 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -52.458 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.935 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -521.781057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.781057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.210969 (E_RNA) where: Base-Base interactions energy: -404.474 where: short stacking energy: -145.959 Base-Backbone interact. energy: -0.004 local terms energy: -117.732820 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -9.029 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -44.241 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -599.706485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.706485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.736559 (E_RNA) where: Base-Base interactions energy: -437.329 where: short stacking energy: -164.767 Base-Backbone interact. energy: 0.410 local terms energy: -162.816978 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -584.566633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.566633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.827750 (E_RNA) where: Base-Base interactions energy: -427.004 where: short stacking energy: -160.458 Base-Backbone interact. energy: -0.124 local terms energy: -158.026694 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -587.996405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.996405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.311617 (E_RNA) where: Base-Base interactions energy: -434.961 where: short stacking energy: -171.522 Base-Backbone interact. energy: -0.009 local terms energy: -153.341297 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -51.170 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: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -572.886949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.886949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.032115 (E_RNA) where: Base-Base interactions energy: -416.828 where: short stacking energy: -157.498 Base-Backbone interact. energy: -0.006 local terms energy: -156.198576 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -567.734566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.734566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.851058 (E_RNA) where: Base-Base interactions energy: -405.298 where: short stacking energy: -151.537 Base-Backbone interact. energy: 1.710 local terms energy: -164.517783 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -566.065518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.065518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.188416 (E_RNA) where: Base-Base interactions energy: -423.057 where: short stacking energy: -162.560 Base-Backbone interact. energy: -0.125 local terms energy: -143.282193 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -557.579227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.579227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.445048 (E_RNA) where: Base-Base interactions energy: -411.053 where: short stacking energy: -157.177 Base-Backbone interact. energy: -0.005 local terms energy: -147.386782 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -46.667 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: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -554.664325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.664325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.974089 (E_RNA) where: Base-Base interactions energy: -400.800 where: short stacking energy: -153.244 Base-Backbone interact. energy: -0.001 local terms energy: -154.173520 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -539.338182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.338182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.811365 (E_RNA) where: Base-Base interactions energy: -395.890 where: short stacking energy: -151.511 Base-Backbone interact. energy: -0.000 local terms energy: -143.921326 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -534.457927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.457927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.058572 (E_RNA) where: Base-Base interactions energy: -397.393 where: short stacking energy: -154.455 Base-Backbone interact. energy: -0.001 local terms energy: -137.664706 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -584.529671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.529671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.705586 (E_RNA) where: Base-Base interactions energy: -428.389 where: short stacking energy: -159.949 Base-Backbone interact. energy: -0.002 local terms energy: -157.406524 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -596.516028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.516028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.665108 (E_RNA) where: Base-Base interactions energy: -427.421 where: short stacking energy: -162.616 Base-Backbone interact. energy: -0.059 local terms energy: -169.185486 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -36.294 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -52.034 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: 4 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -591.216186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.216186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.405074 (E_RNA) where: Base-Base interactions energy: -427.597 where: short stacking energy: -160.877 Base-Backbone interact. energy: -0.412 local terms energy: -163.395558 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -51.191 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: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -560.101225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.101225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.647624 (E_RNA) where: Base-Base interactions energy: -406.014 where: short stacking energy: -150.470 Base-Backbone interact. energy: -0.291 local terms energy: -154.342402 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -48.240 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: 224 Temperature: 1.100000 Total energy: -570.908748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.908748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.023403 (E_RNA) where: Base-Base interactions energy: -415.445 where: short stacking energy: -154.087 Base-Backbone interact. energy: 0.221 local terms energy: -158.554589 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.755 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -572.406485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.406485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.692806 (E_RNA) where: Base-Base interactions energy: -414.654 where: short stacking energy: -159.797 Base-Backbone interact. energy: -0.004 local terms energy: -158.034334 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -35.355 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -559.213613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.213613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.807249 (E_RNA) where: Base-Base interactions energy: -406.085 where: short stacking energy: -157.080 Base-Backbone interact. energy: -0.001 local terms energy: -153.721626 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -545.452790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.452790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.909272 (E_RNA) where: Base-Base interactions energy: -403.415 where: short stacking energy: -155.973 Base-Backbone interact. energy: -0.000 local terms energy: -142.494050 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -47.327 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: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -529.105137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.105137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.577391 (E_RNA) where: Base-Base interactions energy: -391.645 where: short stacking energy: -149.352 Base-Backbone interact. energy: -0.002 local terms energy: -137.931020 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -46.215 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -538.634889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.634889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.790189 (E_RNA) where: Base-Base interactions energy: -393.168 where: short stacking energy: -151.280 Base-Backbone interact. energy: -0.280 local terms energy: -145.342172 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -48.268 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: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -598.965037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.965037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.329305 (E_RNA) where: Base-Base interactions energy: -432.087 where: short stacking energy: -166.560 Base-Backbone interact. energy: -0.001 local terms energy: -168.002849 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -51.762 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -593.503979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.503979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.611941 (E_RNA) where: Base-Base interactions energy: -427.932 where: short stacking energy: -167.495 Base-Backbone interact. energy: -0.003 local terms energy: -165.676972 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -589.894080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.894080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.116422 (E_RNA) where: Base-Base interactions energy: -426.512 where: short stacking energy: -163.620 Base-Backbone interact. energy: -0.011 local terms energy: -163.593418 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -572.274011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.274011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.702170 (E_RNA) where: Base-Base interactions energy: -414.981 where: short stacking energy: -156.250 Base-Backbone interact. energy: 0.232 local terms energy: -157.953146 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -51.182 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: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -564.639109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.639109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.796613 (E_RNA) where: Base-Base interactions energy: -418.674 where: short stacking energy: -154.316 Base-Backbone interact. energy: -0.000 local terms energy: -146.122652 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -46.037 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -562.894758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.894758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.319573 (E_RNA) where: Base-Base interactions energy: -416.586 where: short stacking energy: -157.387 Base-Backbone interact. energy: -0.001 local terms energy: -146.732173 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -550.207548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.207548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.558151 (E_RNA) where: Base-Base interactions energy: -406.537 where: short stacking energy: -155.068 Base-Backbone interact. energy: -0.003 local terms energy: -147.187510 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.169 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -544.138562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.138562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.185756 (E_RNA) where: Base-Base interactions energy: -394.205 where: short stacking energy: -152.289 Base-Backbone interact. energy: -0.041 local terms energy: -150.939666 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -535.280369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.280369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.668770 (E_RNA) where: Base-Base interactions energy: -399.315 where: short stacking energy: -149.308 Base-Backbone interact. energy: -0.001 local terms energy: -136.352950 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -48.349 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: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -536.553532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.553532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.388257 (E_RNA) where: Base-Base interactions energy: -397.798 where: short stacking energy: -150.455 Base-Backbone interact. energy: -0.163 local terms energy: -139.427004 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -599.213392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.213392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.427375 (E_RNA) where: Base-Base interactions energy: -439.140 where: short stacking energy: -168.734 Base-Backbone interact. energy: -0.003 local terms energy: -160.284365 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -52.397 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -581.610137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.610137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.795489 (E_RNA) where: Base-Base interactions energy: -426.373 where: short stacking energy: -164.571 Base-Backbone interact. energy: -0.001 local terms energy: -155.421096 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -47.674 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: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -577.523533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.523533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.619149 (E_RNA) where: Base-Base interactions energy: -415.743 where: short stacking energy: -156.870 Base-Backbone interact. energy: -0.001 local terms energy: -161.875363 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -577.171956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.171956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.397529 (E_RNA) where: Base-Base interactions energy: -410.406 where: short stacking energy: -156.837 Base-Backbone interact. energy: -0.001 local terms energy: -169.030074 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.040 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -574.545362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.545362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.658391 (E_RNA) where: Base-Base interactions energy: -417.844 where: short stacking energy: -158.217 Base-Backbone interact. energy: -0.042 local terms energy: -157.391960 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -51.857 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -546.228394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.228394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.782168 (E_RNA) where: Base-Base interactions energy: -400.751 where: short stacking energy: -155.296 Base-Backbone interact. energy: -0.240 local terms energy: -145.791173 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -547.313778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.313778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.455324 (E_RNA) where: Base-Base interactions energy: -401.537 where: short stacking energy: -151.669 Base-Backbone interact. energy: -0.001 local terms energy: -145.917387 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -551.874892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.874892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.301647 (E_RNA) where: Base-Base interactions energy: -411.119 where: short stacking energy: -157.058 Base-Backbone interact. energy: -0.001 local terms energy: -141.407891 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -534.482732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.482732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.186534 (E_RNA) where: Base-Base interactions energy: -402.952 where: short stacking energy: -155.401 Base-Backbone interact. energy: -0.600 local terms energy: -131.634875 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -523.887300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.887300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.627235 (E_RNA) where: Base-Base interactions energy: -379.778 where: short stacking energy: -144.192 Base-Backbone interact. energy: -0.005 local terms energy: -144.844072 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -47.362 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: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -597.245947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.245947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.456454 (E_RNA) where: Base-Base interactions energy: -430.800 where: short stacking energy: -167.687 Base-Backbone interact. energy: -0.002 local terms energy: -167.439198 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -597.199329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.199329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.437258 (E_RNA) where: Base-Base interactions energy: -430.810 where: short stacking energy: -164.236 Base-Backbone interact. energy: -0.004 local terms energy: -166.623515 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -577.033288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.033288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.133976 (E_RNA) where: Base-Base interactions energy: -420.627 where: short stacking energy: -158.827 Base-Backbone interact. energy: -0.123 local terms energy: -156.384325 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -50.020 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: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -579.553764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.553764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.250109 (E_RNA) where: Base-Base interactions energy: -412.189 where: short stacking energy: -159.787 Base-Backbone interact. energy: -0.001 local terms energy: -168.059894 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -51.475 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: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -563.528549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.528549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.931151 (E_RNA) where: Base-Base interactions energy: -415.468 where: short stacking energy: -154.916 Base-Backbone interact. energy: -0.282 local terms energy: -148.956285 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -563.291465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.291465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.124363 (E_RNA) where: Base-Base interactions energy: -411.660 where: short stacking energy: -155.859 Base-Backbone interact. energy: -0.123 local terms energy: -152.341058 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -543.546508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.546508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.042645 (E_RNA) where: Base-Base interactions energy: -393.908 where: short stacking energy: -146.601 Base-Backbone interact. energy: -0.006 local terms energy: -150.128201 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -539.698491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.698491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.408312 (E_RNA) where: Base-Base interactions energy: -392.787 where: short stacking energy: -146.895 Base-Backbone interact. energy: -0.010 local terms energy: -147.611451 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -549.116182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.116182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.151339 (E_RNA) where: Base-Base interactions energy: -408.627 where: short stacking energy: -150.535 Base-Backbone interact. energy: -0.005 local terms energy: -140.518545 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -48.438 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: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -526.335561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.335561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.152449 (E_RNA) where: Base-Base interactions energy: -388.601 where: short stacking energy: -145.598 Base-Backbone interact. energy: -0.126 local terms energy: -138.425688 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -46.490 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -598.944728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.944728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.214449 (E_RNA) where: Base-Base interactions energy: -436.149 where: short stacking energy: -169.281 Base-Backbone interact. energy: -0.001 local terms energy: -163.064876 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -599.413697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.413697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.537726 (E_RNA) where: Base-Base interactions energy: -431.182 where: short stacking energy: -166.397 Base-Backbone interact. energy: -0.076 local terms energy: -168.279746 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -53.204 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -591.551866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.551866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.793614 (E_RNA) where: Base-Base interactions energy: -431.172 where: short stacking energy: -167.319 Base-Backbone interact. energy: -0.279 local terms energy: -160.342127 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -51.293 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: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -571.851832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.851832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.891745 (E_RNA) where: Base-Base interactions energy: -428.016 where: short stacking energy: -162.138 Base-Backbone interact. energy: -0.002 local terms energy: -143.873120 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -575.906758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.906758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.472610 (E_RNA) where: Base-Base interactions energy: -421.253 where: short stacking energy: -161.328 Base-Backbone interact. energy: -0.001 local terms energy: -155.218963 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -552.230861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.230861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.820454 (E_RNA) where: Base-Base interactions energy: -403.465 where: short stacking energy: -149.977 Base-Backbone interact. energy: -0.001 local terms energy: -149.354016 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -47.448 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: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -542.609501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.609501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.280743 (E_RNA) where: Base-Base interactions energy: -400.188 where: short stacking energy: -157.642 Base-Backbone interact. energy: -0.054 local terms energy: -143.038665 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -46.088 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -543.740652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.740652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.075191 (E_RNA) where: Base-Base interactions energy: -390.603 where: short stacking energy: -145.444 Base-Backbone interact. energy: -0.000 local terms energy: -153.471610 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -526.761036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.761036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.989610 (E_RNA) where: Base-Base interactions energy: -394.520 where: short stacking energy: -149.145 Base-Backbone interact. energy: 0.186 local terms energy: -132.656026 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -43.156 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -530.723234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.723234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.080099 (E_RNA) where: Base-Base interactions energy: -400.134 where: short stacking energy: -147.995 Base-Backbone interact. energy: -0.048 local terms energy: -130.897641 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -47.457 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: 1, replica: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -600.911873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.911873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.351741 (E_RNA) where: Base-Base interactions energy: -430.493 where: short stacking energy: -164.653 Base-Backbone interact. energy: -0.214 local terms energy: -170.645317 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -50.754 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: 2, replica: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -593.553115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.553115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.605539 (E_RNA) where: Base-Base interactions energy: -435.509 where: short stacking energy: -164.269 Base-Backbone interact. energy: -0.001 local terms energy: -158.095691 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -578.893782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.893782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.101538 (E_RNA) where: Base-Base interactions energy: -422.740 where: short stacking energy: -160.452 Base-Backbone interact. energy: -0.043 local terms energy: -158.233293 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.915 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -580.620956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.620956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.742766 (E_RNA) where: Base-Base interactions energy: -416.529 where: short stacking energy: -163.162 Base-Backbone interact. energy: -0.001 local terms energy: -164.212794 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -51.583 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: 5, replica: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -564.263409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.263409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.435337 (E_RNA) where: Base-Base interactions energy: -415.130 where: short stacking energy: -157.715 Base-Backbone interact. energy: -0.125 local terms energy: -149.179954 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -50.378 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: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -557.428463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.428463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.828414 (E_RNA) where: Base-Base interactions energy: -414.770 where: short stacking energy: -161.826 Base-Backbone interact. energy: -0.036 local terms energy: -143.022005 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -49.247 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: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -558.916740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.916740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.302187 (E_RNA) where: Base-Base interactions energy: -412.337 where: short stacking energy: -162.672 Base-Backbone interact. energy: -0.003 local terms energy: -147.037598 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -523.055216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.055216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.365110 (E_RNA) where: Base-Base interactions energy: -396.341 where: short stacking energy: -145.067 Base-Backbone interact. energy: 0.220 local terms energy: -127.243678 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -532.176330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.176330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.911848 (E_RNA) where: Base-Base interactions energy: -384.794 where: short stacking energy: -141.265 Base-Backbone interact. energy: -0.003 local terms energy: -148.115092 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -536.448549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.448549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.711570 (E_RNA) where: Base-Base interactions energy: -402.300 where: short stacking energy: -153.500 Base-Backbone interact. energy: -0.080 local terms energy: -134.493648 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -591.108891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.108891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.277115 (E_RNA) where: Base-Base interactions energy: -432.915 where: short stacking energy: -159.405 Base-Backbone interact. energy: -0.001 local terms energy: -158.361004 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -589.869221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.869221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.156438 (E_RNA) where: Base-Base interactions energy: -426.942 where: short stacking energy: -167.223 Base-Backbone interact. energy: -0.003 local terms energy: -163.211561 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -577.842148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.842148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.118676 (E_RNA) where: Base-Base interactions energy: -420.617 where: short stacking energy: -161.336 Base-Backbone interact. energy: -0.004 local terms energy: -158.438218 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -576.744800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.744800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.275876 (E_RNA) where: Base-Base interactions energy: -418.056 where: short stacking energy: -155.109 Base-Backbone interact. energy: -0.001 local terms energy: -159.219080 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -49.065 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: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -572.436755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.436755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.894881 (E_RNA) where: Base-Base interactions energy: -408.766 where: short stacking energy: -158.848 Base-Backbone interact. energy: -0.001 local terms energy: -164.127576 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -568.962365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.962365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.287699 (E_RNA) where: Base-Base interactions energy: -411.751 where: short stacking energy: -156.586 Base-Backbone interact. energy: -0.042 local terms energy: -157.494744 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -526.030732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.030732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.477250 (E_RNA) where: Base-Base interactions energy: -395.250 where: short stacking energy: -153.225 Base-Backbone interact. energy: 0.125 local terms energy: -131.351717 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -43.643 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -548.128676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.128676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.485437 (E_RNA) where: Base-Base interactions energy: -406.483 where: short stacking energy: -154.520 Base-Backbone interact. energy: -0.000 local terms energy: -142.614163 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -535.974039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.974039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.600623 (E_RNA) where: Base-Base interactions energy: -388.486 where: short stacking energy: -147.415 Base-Backbone interact. energy: -0.004 local terms energy: -148.110862 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -47.840 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: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -521.461709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.461709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.736530 (E_RNA) where: Base-Base interactions energy: -394.807 where: short stacking energy: -147.602 Base-Backbone interact. energy: -0.002 local terms energy: -126.926903 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -14.961 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -45.899 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: 1, replica: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -600.824917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.824917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.893937 (E_RNA) where: Base-Base interactions energy: -440.370 where: short stacking energy: -167.929 Base-Backbone interact. energy: -0.001 local terms energy: -160.523538 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -48.582 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: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -578.602325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.602325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.827974 (E_RNA) where: Base-Base interactions energy: -425.986 where: short stacking energy: -158.548 Base-Backbone interact. energy: -0.015 local terms energy: -152.826215 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -586.317067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.317067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.424928 (E_RNA) where: Base-Base interactions energy: -423.640 where: short stacking energy: -155.580 Base-Backbone interact. energy: -0.004 local terms energy: -162.780823 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -569.072721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.072721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.459112 (E_RNA) where: Base-Base interactions energy: -419.817 where: short stacking energy: -159.534 Base-Backbone interact. energy: -0.004 local terms energy: -151.933986 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.296 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -564.046682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.046682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.388073 (E_RNA) where: Base-Base interactions energy: -412.504 where: short stacking energy: -155.325 Base-Backbone interact. energy: -0.003 local terms energy: -151.881807 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -48.412 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: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -566.442187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.442187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.549744 (E_RNA) where: Base-Base interactions energy: -415.539 where: short stacking energy: -151.109 Base-Backbone interact. energy: -0.005 local terms energy: -151.006059 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -548.314445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.314445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.555432 (E_RNA) where: Base-Base interactions energy: -403.741 where: short stacking energy: -151.918 Base-Backbone interact. energy: -0.003 local terms energy: -144.810729 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -548.066112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.066112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.318848 (E_RNA) where: Base-Base interactions energy: -409.676 where: short stacking energy: -152.108 Base-Backbone interact. energy: -0.001 local terms energy: -138.642321 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -46.542 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -541.717270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.717270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.053998 (E_RNA) where: Base-Base interactions energy: -403.837 where: short stacking energy: -154.908 Base-Backbone interact. energy: -0.127 local terms energy: -138.089433 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -495.466490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.466490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.034777 (E_RNA) where: Base-Base interactions energy: -375.663 where: short stacking energy: -134.956 Base-Backbone interact. energy: -0.010 local terms energy: -120.361735 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -9.498 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -45.722 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: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -592.892149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.892149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.207320 (E_RNA) where: Base-Base interactions energy: -437.480 where: short stacking energy: -165.262 Base-Backbone interact. energy: -0.005 local terms energy: -155.774698 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -583.346396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.346396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.430627 (E_RNA) where: Base-Base interactions energy: -426.726 where: short stacking energy: -161.936 Base-Backbone interact. energy: 1.239 local terms energy: -157.943357 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -585.671584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.671584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.767394 (E_RNA) where: Base-Base interactions energy: -424.957 where: short stacking energy: -163.282 Base-Backbone interact. energy: -0.004 local terms energy: -160.806402 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -571.363977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.363977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.583160 (E_RNA) where: Base-Base interactions energy: -410.100 where: short stacking energy: -157.659 Base-Backbone interact. energy: -0.001 local terms energy: -161.792206 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -573.160778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.160778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.211209 (E_RNA) where: Base-Base interactions energy: -425.390 where: short stacking energy: -162.997 Base-Backbone interact. energy: -0.212 local terms energy: -147.608494 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -48.193 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: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -562.241622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.241622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.656857 (E_RNA) where: Base-Base interactions energy: -416.443 where: short stacking energy: -157.904 Base-Backbone interact. energy: -0.095 local terms energy: -146.118523 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -47.906 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: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -550.478600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.478600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.950775 (E_RNA) where: Base-Base interactions energy: -401.157 where: short stacking energy: -147.613 Base-Backbone interact. energy: -0.250 local terms energy: -149.543658 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -547.031217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.031217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.196249 (E_RNA) where: Base-Base interactions energy: -401.133 where: short stacking energy: -154.522 Base-Backbone interact. energy: -0.001 local terms energy: -146.062485 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -520.517195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.517195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.396135 (E_RNA) where: Base-Base interactions energy: -402.608 where: short stacking energy: -152.389 Base-Backbone interact. energy: -0.001 local terms energy: -118.786492 where: bonds (distance) C4'-P energy: -10.620 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -510.901629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.901629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.787312 (E_RNA) where: Base-Base interactions energy: -387.759 where: short stacking energy: -146.146 Base-Backbone interact. energy: -0.216 local terms energy: -123.811595 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -49.046 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: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -602.046494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.046494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.149013 (E_RNA) where: Base-Base interactions energy: -438.281 where: short stacking energy: -167.128 Base-Backbone interact. energy: -0.006 local terms energy: -163.861967 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -591.881213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.881213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.225826 (E_RNA) where: Base-Base interactions energy: -429.841 where: short stacking energy: -162.416 Base-Backbone interact. energy: -0.023 local terms energy: -162.362503 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -579.734624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.734624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.139229 (E_RNA) where: Base-Base interactions energy: -430.475 where: short stacking energy: -164.641 Base-Backbone interact. energy: -0.002 local terms energy: -149.662728 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -578.420855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.420855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.553465 (E_RNA) where: Base-Base interactions energy: -418.744 where: short stacking energy: -153.719 Base-Backbone interact. energy: 0.645 local terms energy: -160.604089 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -570.584435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.584435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.939538 (E_RNA) where: Base-Base interactions energy: -408.408 where: short stacking energy: -158.413 Base-Backbone interact. energy: -0.004 local terms energy: -162.526973 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -33.437 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -553.026938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.026938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.235099 (E_RNA) where: Base-Base interactions energy: -402.344 where: short stacking energy: -152.172 Base-Backbone interact. energy: -0.008 local terms energy: -150.883117 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -48.943 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: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -553.934875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.934875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.161773 (E_RNA) where: Base-Base interactions energy: -412.376 where: short stacking energy: -155.201 Base-Backbone interact. energy: -0.179 local terms energy: -141.606766 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -46.593 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -555.327496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.327496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.716008 (E_RNA) where: Base-Base interactions energy: -413.557 where: short stacking energy: -158.131 Base-Backbone interact. energy: -0.001 local terms energy: -142.158365 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -527.219082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.219082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.111805 (E_RNA) where: Base-Base interactions energy: -387.969 where: short stacking energy: -142.875 Base-Backbone interact. energy: -0.531 local terms energy: -139.612098 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -46.999 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -510.362491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.362491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.063522 (E_RNA) where: Base-Base interactions energy: -384.300 where: short stacking energy: -140.704 Base-Backbone interact. energy: -0.024 local terms energy: -126.739293 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -46.638 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: 1, replica: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -594.137460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.137460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.354744 (E_RNA) where: Base-Base interactions energy: -425.799 where: short stacking energy: -165.053 Base-Backbone interact. energy: -0.283 local terms energy: -168.862016 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -595.098357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.098357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.564794 (E_RNA) where: Base-Base interactions energy: -425.503 where: short stacking energy: -164.275 Base-Backbone interact. energy: -0.002 local terms energy: -170.059977 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -52.105 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: 234 Temperature: 1.000000 Total energy: -583.153800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.153800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.310715 (E_RNA) where: Base-Base interactions energy: -420.460 where: short stacking energy: -155.042 Base-Backbone interact. energy: -0.001 local terms energy: -163.417107 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -578.862746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.862746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.195631 (E_RNA) where: Base-Base interactions energy: -410.725 where: short stacking energy: -156.596 Base-Backbone interact. energy: -0.002 local terms energy: -168.468956 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -577.477972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.477972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.706285 (E_RNA) where: Base-Base interactions energy: -414.996 where: short stacking energy: -155.799 Base-Backbone interact. energy: -0.340 local terms energy: -162.370368 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -50.992 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: 234 Temperature: 1.150000 Total energy: -555.636485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.636485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.678511 (E_RNA) where: Base-Base interactions energy: -406.838 where: short stacking energy: -152.662 Base-Backbone interact. energy: -0.012 local terms energy: -148.828924 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -49.516 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: 7, replica: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -555.828787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.828787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.008933 (E_RNA) where: Base-Base interactions energy: -410.093 where: short stacking energy: -155.078 Base-Backbone interact. energy: -0.001 local terms energy: -145.915343 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -537.590337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.590337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.900046 (E_RNA) where: Base-Base interactions energy: -403.209 where: short stacking energy: -149.738 Base-Backbone interact. energy: -0.181 local terms energy: -134.510200 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -45.426 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -541.006341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.006341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.815346 (E_RNA) where: Base-Base interactions energy: -388.347 where: short stacking energy: -144.314 Base-Backbone interact. energy: -0.587 local terms energy: -152.880516 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -488.263021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.263021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.082776 (E_RNA) where: Base-Base interactions energy: -358.273 where: short stacking energy: -129.150 Base-Backbone interact. energy: -0.280 local terms energy: -130.529289 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -42.589 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -595.469798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.469798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.575570 (E_RNA) where: Base-Base interactions energy: -423.956 where: short stacking energy: -155.037 Base-Backbone interact. energy: -0.002 local terms energy: -171.617595 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -27.598 tors. eta vs tors. theta energy: -51.036 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: 235 Temperature: 0.950000 Total energy: -596.635808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.635808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.716168 (E_RNA) where: Base-Base interactions energy: -432.505 where: short stacking energy: -164.464 Base-Backbone interact. energy: -0.002 local terms energy: -164.209679 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -590.855122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.855122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.083479 (E_RNA) where: Base-Base interactions energy: -435.085 where: short stacking energy: -163.149 Base-Backbone interact. energy: -0.005 local terms energy: -156.669252 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -586.633422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.633422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.860977 (E_RNA) where: Base-Base interactions energy: -433.029 where: short stacking energy: -159.872 Base-Backbone interact. energy: -0.002 local terms energy: -153.829936 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -50.183 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: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -569.429245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.429245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.874444 (E_RNA) where: Base-Base interactions energy: -418.999 where: short stacking energy: -158.707 Base-Backbone interact. energy: -0.125 local terms energy: -150.750836 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -563.980153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.980153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.216390 (E_RNA) where: Base-Base interactions energy: -412.042 where: short stacking energy: -158.321 Base-Backbone interact. energy: -0.315 local terms energy: -153.089099 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -553.900666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.900666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.301128 (E_RNA) where: Base-Base interactions energy: -405.448 where: short stacking energy: -156.827 Base-Backbone interact. energy: -0.314 local terms energy: -148.539137 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -548.324390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.324390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.496508 (E_RNA) where: Base-Base interactions energy: -401.436 where: short stacking energy: -147.591 Base-Backbone interact. energy: -0.241 local terms energy: -146.820297 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -529.483467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.483467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.928086 (E_RNA) where: Base-Base interactions energy: -394.738 where: short stacking energy: -141.629 Base-Backbone interact. energy: -0.001 local terms energy: -135.188984 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -46.415 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -521.729052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.729052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.837616 (E_RNA) where: Base-Base interactions energy: -378.688 where: short stacking energy: -137.422 Base-Backbone interact. energy: -0.220 local terms energy: -142.929200 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -41.716 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: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -605.149707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.149707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.206541 (E_RNA) where: Base-Base interactions energy: -437.328 where: short stacking energy: -164.878 Base-Backbone interact. energy: -0.000 local terms energy: -167.878107 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -51.825 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -590.802179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.802179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.996266 (E_RNA) where: Base-Base interactions energy: -431.038 where: short stacking energy: -167.257 Base-Backbone interact. energy: -0.002 local terms energy: -159.956290 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -581.583842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.583842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.627840 (E_RNA) where: Base-Base interactions energy: -426.337 where: short stacking energy: -159.973 Base-Backbone interact. energy: -0.007 local terms energy: -155.284603 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -582.059035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.059035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.349598 (E_RNA) where: Base-Base interactions energy: -413.137 where: short stacking energy: -157.035 Base-Backbone interact. energy: -0.001 local terms energy: -169.211499 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -570.122909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.122909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.476148 (E_RNA) where: Base-Base interactions energy: -414.338 where: short stacking energy: -157.844 Base-Backbone interact. energy: 0.994 local terms energy: -157.132120 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -50.241 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: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -572.230801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.230801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.415104 (E_RNA) where: Base-Base interactions energy: -417.217 where: short stacking energy: -160.011 Base-Backbone interact. energy: -0.001 local terms energy: -155.197609 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -49.573 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: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -557.137145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.137145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.565324 (E_RNA) where: Base-Base interactions energy: -413.189 where: short stacking energy: -159.077 Base-Backbone interact. energy: -0.001 local terms energy: -144.375430 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -547.797543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.797543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.095719 (E_RNA) where: Base-Base interactions energy: -410.478 where: short stacking energy: -155.465 Base-Backbone interact. energy: -0.000 local terms energy: -137.617494 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -14.332 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -544.512563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.512563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.610446 (E_RNA) where: Base-Base interactions energy: -405.746 where: short stacking energy: -148.597 Base-Backbone interact. energy: -0.064 local terms energy: -138.800562 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -46.212 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -519.710702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.710702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.079643 (E_RNA) where: Base-Base interactions energy: -386.888 where: short stacking energy: -142.787 Base-Backbone interact. energy: -0.002 local terms energy: -133.189819 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -46.510 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: 1, replica: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -596.317410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.317410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.447326 (E_RNA) where: Base-Base interactions energy: -432.246 where: short stacking energy: -167.110 Base-Backbone interact. energy: -0.000 local terms energy: -164.899567 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -599.576703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.576703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.659464 (E_RNA) where: Base-Base interactions energy: -438.254 where: short stacking energy: -168.649 Base-Backbone interact. energy: -0.000 local terms energy: -161.405685 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -50.571 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: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -583.464844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.464844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.782789 (E_RNA) where: Base-Base interactions energy: -427.938 where: short stacking energy: -164.620 Base-Backbone interact. energy: -0.002 local terms energy: -157.584290 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.741 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -579.720989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.720989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.943584 (E_RNA) where: Base-Base interactions energy: -423.402 where: short stacking energy: -164.244 Base-Backbone interact. energy: -0.001 local terms energy: -156.541212 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -48.681 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: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -566.183157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.183157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.401677 (E_RNA) where: Base-Base interactions energy: -417.346 where: short stacking energy: -160.086 Base-Backbone interact. energy: -0.000 local terms energy: -149.055353 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -568.550819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.550819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.542435 (E_RNA) where: Base-Base interactions energy: -418.607 where: short stacking energy: -161.030 Base-Backbone interact. energy: -0.157 local terms energy: -150.778732 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -49.906 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: 7, replica: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -560.428350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.428350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.831708 (E_RNA) where: Base-Base interactions energy: -406.038 where: short stacking energy: -153.164 Base-Backbone interact. energy: -0.004 local terms energy: -154.789182 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -542.011160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.011160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.443373 (E_RNA) where: Base-Base interactions energy: -396.418 where: short stacking energy: -152.594 Base-Backbone interact. energy: 0.633 local terms energy: -146.658574 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -547.129648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.129648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.656028 (E_RNA) where: Base-Base interactions energy: -410.408 where: short stacking energy: -160.204 Base-Backbone interact. energy: -0.577 local terms energy: -136.671030 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -522.958832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.958832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.062402 (E_RNA) where: Base-Base interactions energy: -395.647 where: short stacking energy: -147.584 Base-Backbone interact. energy: -0.004 local terms energy: -127.410873 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -47.134 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -595.224534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.224534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.371584 (E_RNA) where: Base-Base interactions energy: -433.923 where: short stacking energy: -163.412 Base-Backbone interact. energy: -0.000 local terms energy: -161.448401 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -588.836825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.836825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.995659 (E_RNA) where: Base-Base interactions energy: -428.864 where: short stacking energy: -159.604 Base-Backbone interact. energy: -0.001 local terms energy: -160.130520 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -584.509769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.509769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.560562 (E_RNA) where: Base-Base interactions energy: -426.896 where: short stacking energy: -162.690 Base-Backbone interact. energy: -0.001 local terms energy: -157.791816 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -588.120937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.120937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.154340 (E_RNA) where: Base-Base interactions energy: -429.918 where: short stacking energy: -162.494 Base-Backbone interact. energy: -0.000 local terms energy: -158.290569 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -52.366 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -564.401488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.401488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.717214 (E_RNA) where: Base-Base interactions energy: -416.049 where: short stacking energy: -153.202 Base-Backbone interact. energy: -0.001 local terms energy: -148.667499 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -558.196648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.196648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.364908 (E_RNA) where: Base-Base interactions energy: -407.922 where: short stacking energy: -154.460 Base-Backbone interact. energy: -0.085 local terms energy: -150.357447 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -560.008147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.008147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.232265 (E_RNA) where: Base-Base interactions energy: -408.915 where: short stacking energy: -153.291 Base-Backbone interact. energy: -0.488 local terms energy: -150.829333 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -553.167517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.167517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.297470 (E_RNA) where: Base-Base interactions energy: -406.436 where: short stacking energy: -153.626 Base-Backbone interact. energy: -0.589 local terms energy: -146.272157 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -533.466517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.466517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.086065 (E_RNA) where: Base-Base interactions energy: -401.986 where: short stacking energy: -148.234 Base-Backbone interact. energy: -0.002 local terms energy: -132.097995 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -46.644 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: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -535.151263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.151263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.615024 (E_RNA) where: Base-Base interactions energy: -398.742 where: short stacking energy: -154.818 Base-Backbone interact. energy: -0.002 local terms energy: -136.871230 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -47.177 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: 1, replica: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -601.201338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.201338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.483823 (E_RNA) where: Base-Base interactions energy: -432.105 where: short stacking energy: -165.742 Base-Backbone interact. energy: -0.008 local terms energy: -170.608747 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -52.198 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -601.562764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.562764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.090177 (E_RNA) where: Base-Base interactions energy: -435.805 where: short stacking energy: -167.966 Base-Backbone interact. energy: -0.000 local terms energy: -166.284369 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -52.461 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -579.507516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.507516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.789332 (E_RNA) where: Base-Base interactions energy: -417.878 where: short stacking energy: -161.628 Base-Backbone interact. energy: -0.156 local terms energy: -162.003882 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -580.850433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.850433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.407193 (E_RNA) where: Base-Base interactions energy: -420.158 where: short stacking energy: -160.910 Base-Backbone interact. energy: -0.001 local terms energy: -161.248666 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -577.914349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.914349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.015953 (E_RNA) where: Base-Base interactions energy: -425.911 where: short stacking energy: -158.885 Base-Backbone interact. energy: -0.003 local terms energy: -152.101602 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -47.124 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: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -564.700127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.700127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.823942 (E_RNA) where: Base-Base interactions energy: -413.447 where: short stacking energy: -159.385 Base-Backbone interact. energy: -0.005 local terms energy: -151.372187 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -552.934451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.934451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.130746 (E_RNA) where: Base-Base interactions energy: -418.164 where: short stacking energy: -159.618 Base-Backbone interact. energy: -0.000 local terms energy: -134.966295 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -8.260 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -555.403511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.403511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.473371 (E_RNA) where: Base-Base interactions energy: -414.080 where: short stacking energy: -149.452 Base-Backbone interact. energy: -0.533 local terms energy: -140.860343 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -42.776 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: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -558.096112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.096112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.150619 (E_RNA) where: Base-Base interactions energy: -402.405 where: short stacking energy: -146.110 Base-Backbone interact. energy: -0.001 local terms energy: -155.744873 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -49.428 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: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -533.079484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.079484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.618138 (E_RNA) where: Base-Base interactions energy: -394.390 where: short stacking energy: -144.250 Base-Backbone interact. energy: -0.305 local terms energy: -138.923552 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -50.127 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: 1, replica: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -601.895947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.895947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.112276 (E_RNA) where: Base-Base interactions energy: -431.090 where: short stacking energy: -165.554 Base-Backbone interact. energy: -0.000 local terms energy: -171.095514 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -591.728550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.728550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.862178 (E_RNA) where: Base-Base interactions energy: -425.915 where: short stacking energy: -166.440 Base-Backbone interact. energy: -0.001 local terms energy: -165.945505 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -49.379 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: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -579.231355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.231355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.986014 (E_RNA) where: Base-Base interactions energy: -424.141 where: short stacking energy: -167.069 Base-Backbone interact. energy: -0.000 local terms energy: -155.844183 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -573.302820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.302820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.642197 (E_RNA) where: Base-Base interactions energy: -412.920 where: short stacking energy: -158.396 Base-Backbone interact. energy: -0.000 local terms energy: -160.721527 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -578.345475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.345475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.481417 (E_RNA) where: Base-Base interactions energy: -415.688 where: short stacking energy: -156.905 Base-Backbone interact. energy: -0.000 local terms energy: -162.792983 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -566.298693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.298693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.626193 (E_RNA) where: Base-Base interactions energy: -404.841 where: short stacking energy: -149.906 Base-Backbone interact. energy: -0.211 local terms energy: -161.574026 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -48.873 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: 240 Temperature: 1.200000 Total energy: -559.066352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.066352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.388841 (E_RNA) where: Base-Base interactions energy: -405.040 where: short stacking energy: -148.554 Base-Backbone interact. energy: -0.596 local terms energy: -153.752541 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -46.150 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -551.801542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.801542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.371702 (E_RNA) where: Base-Base interactions energy: -406.214 where: short stacking energy: -156.381 Base-Backbone interact. energy: -0.003 local terms energy: -146.154973 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -532.771181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.771181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.265345 (E_RNA) where: Base-Base interactions energy: -401.645 where: short stacking energy: -148.076 Base-Backbone interact. energy: 0.824 local terms energy: -132.443885 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -47.410 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: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -524.942242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.942242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.527171 (E_RNA) where: Base-Base interactions energy: -385.679 where: short stacking energy: -145.277 Base-Backbone interact. energy: -0.789 local terms energy: -139.059821 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -46.369 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: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -603.725328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.725328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.852435 (E_RNA) where: Base-Base interactions energy: -429.283 where: short stacking energy: -160.371 Base-Backbone interact. energy: -0.000 local terms energy: -174.569662 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -53.264 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: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -590.701695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.701695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.848189 (E_RNA) where: Base-Base interactions energy: -429.185 where: short stacking energy: -160.529 Base-Backbone interact. energy: -0.004 local terms energy: -161.658667 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -582.768212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.768212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.562876 (E_RNA) where: Base-Base interactions energy: -419.676 where: short stacking energy: -164.885 Base-Backbone interact. energy: -0.002 local terms energy: -163.884614 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -583.088981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.088981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.507934 (E_RNA) where: Base-Base interactions energy: -424.189 where: short stacking energy: -160.302 Base-Backbone interact. energy: -0.576 local terms energy: -158.773189 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -571.832936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.832936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.081818 (E_RNA) where: Base-Base interactions energy: -415.722 where: short stacking energy: -158.264 Base-Backbone interact. energy: -0.002 local terms energy: -156.357363 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -570.689412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.689412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.962356 (E_RNA) where: Base-Base interactions energy: -423.721 where: short stacking energy: -158.023 Base-Backbone interact. energy: -0.007 local terms energy: -147.234057 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -564.240379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.240379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.377207 (E_RNA) where: Base-Base interactions energy: -423.246 where: short stacking energy: -167.083 Base-Backbone interact. energy: -0.001 local terms energy: -141.130700 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -547.037290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.037290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.293791 (E_RNA) where: Base-Base interactions energy: -401.356 where: short stacking energy: -152.292 Base-Backbone interact. energy: -0.001 local terms energy: -145.936095 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -45.632 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: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -536.367165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.367165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.875189 (E_RNA) where: Base-Base interactions energy: -392.423 where: short stacking energy: -140.723 Base-Backbone interact. energy: -0.004 local terms energy: -144.448205 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -540.840720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.840720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.965542 (E_RNA) where: Base-Base interactions energy: -404.060 where: short stacking energy: -148.221 Base-Backbone interact. energy: -0.239 local terms energy: -136.667488 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -48.981 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: 1, replica: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -599.352886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.352886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.555090 (E_RNA) where: Base-Base interactions energy: -432.949 where: short stacking energy: -165.130 Base-Backbone interact. energy: -0.015 local terms energy: -166.590596 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -52.064 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -591.838315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.838315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.974551 (E_RNA) where: Base-Base interactions energy: -433.601 where: short stacking energy: -164.191 Base-Backbone interact. energy: -0.001 local terms energy: -158.372477 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -589.141216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.141216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.406284 (E_RNA) where: Base-Base interactions energy: -434.887 where: short stacking energy: -165.152 Base-Backbone interact. energy: -0.279 local terms energy: -154.241000 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -573.083235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.083235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.504178 (E_RNA) where: Base-Base interactions energy: -425.187 where: short stacking energy: -159.352 Base-Backbone interact. energy: -0.007 local terms energy: -148.769841 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.421 (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: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -567.428877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.428877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.768699 (E_RNA) where: Base-Base interactions energy: -414.756 where: short stacking energy: -157.011 Base-Backbone interact. energy: -0.004 local terms energy: -153.008926 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -567.694831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.694831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.795923 (E_RNA) where: Base-Base interactions energy: -412.958 where: short stacking energy: -153.261 Base-Backbone interact. energy: -0.000 local terms energy: -154.837747 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -50.331 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: 7, replica: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -549.740542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.740542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.100864 (E_RNA) where: Base-Base interactions energy: -404.961 where: short stacking energy: -151.459 Base-Backbone interact. energy: -0.002 local terms energy: -145.137565 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -544.343397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.343397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.250455 (E_RNA) where: Base-Base interactions energy: -397.921 where: short stacking energy: -155.940 Base-Backbone interact. energy: -0.127 local terms energy: -147.202338 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -539.759441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.759441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.099294 (E_RNA) where: Base-Base interactions energy: -399.490 where: short stacking energy: -151.733 Base-Backbone interact. energy: 0.000 local terms energy: -140.609955 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -545.748754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.748754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.816231 (E_RNA) where: Base-Base interactions energy: -407.024 where: short stacking energy: -149.511 Base-Backbone interact. energy: -0.002 local terms energy: -138.789660 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -45.971 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: 1, replica: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -610.416178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.416178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.766370 (E_RNA) where: Base-Base interactions energy: -434.613 where: short stacking energy: -167.568 Base-Backbone interact. energy: 1.261 local terms energy: -177.414950 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -52.777 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: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -596.568134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.568134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.686393 (E_RNA) where: Base-Base interactions energy: -436.093 where: short stacking energy: -168.858 Base-Backbone interact. energy: -0.001 local terms energy: -160.592528 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -48.630 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: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -580.082224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.082224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.230846 (E_RNA) where: Base-Base interactions energy: -418.226 where: short stacking energy: -158.781 Base-Backbone interact. energy: -0.001 local terms energy: -162.004093 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -584.717937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.717937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.938416 (E_RNA) where: Base-Base interactions energy: -421.907 where: short stacking energy: -160.641 Base-Backbone interact. energy: -0.001 local terms energy: -163.030389 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -562.305938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.305938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.857460 (E_RNA) where: Base-Base interactions energy: -415.399 where: short stacking energy: -163.617 Base-Backbone interact. energy: -0.007 local terms energy: -148.063604 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -46.432 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -558.590511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.590511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.870415 (E_RNA) where: Base-Base interactions energy: -418.243 where: short stacking energy: -158.453 Base-Backbone interact. energy: -0.001 local terms energy: -140.626457 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -51.687 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -558.107355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.107355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.370593 (E_RNA) where: Base-Base interactions energy: -404.969 where: short stacking energy: -149.617 Base-Backbone interact. energy: -0.001 local terms energy: -153.401192 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -552.177519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.177519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.402718 (E_RNA) where: Base-Base interactions energy: -401.740 where: short stacking energy: -150.463 Base-Backbone interact. energy: -0.001 local terms energy: -150.661091 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -46.956 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: 9, replica: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -522.912270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.912270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.436261 (E_RNA) where: Base-Base interactions energy: -388.573 where: short stacking energy: -145.160 Base-Backbone interact. energy: -0.002 local terms energy: -134.860822 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -47.208 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -531.195897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.195897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.897953 (E_RNA) where: Base-Base interactions energy: -392.507 where: short stacking energy: -151.233 Base-Backbone interact. energy: -0.008 local terms energy: -139.382832 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -48.696 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: 1, replica: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -599.452600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.452600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.672152 (E_RNA) where: Base-Base interactions energy: -438.075 where: short stacking energy: -167.408 Base-Backbone interact. energy: -0.007 local terms energy: -161.589849 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -590.560300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.560300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.835958 (E_RNA) where: Base-Base interactions energy: -426.505 where: short stacking energy: -162.817 Base-Backbone interact. energy: -0.001 local terms energy: -164.329089 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -47.533 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: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -581.872413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.872413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.014904 (E_RNA) where: Base-Base interactions energy: -425.331 where: short stacking energy: -161.581 Base-Backbone interact. energy: -0.001 local terms energy: -156.683820 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -51.816 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: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -581.227279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.227279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.639355 (E_RNA) where: Base-Base interactions energy: -422.369 where: short stacking energy: -160.097 Base-Backbone interact. energy: -0.002 local terms energy: -159.269103 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -569.880804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.880804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.262848 (E_RNA) where: Base-Base interactions energy: -411.808 where: short stacking energy: -156.509 Base-Backbone interact. energy: -0.001 local terms energy: -158.453898 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -47.489 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: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -564.483654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.483654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.933687 (E_RNA) where: Base-Base interactions energy: -415.320 where: short stacking energy: -164.492 Base-Backbone interact. energy: -0.017 local terms energy: -149.785670 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -541.309399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.309399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.571390 (E_RNA) where: Base-Base interactions energy: -389.934 where: short stacking energy: -146.238 Base-Backbone interact. energy: -0.006 local terms energy: -151.631755 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -553.927389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.927389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.151465 (E_RNA) where: Base-Base interactions energy: -409.814 where: short stacking energy: -158.950 Base-Backbone interact. energy: -0.000 local terms energy: -144.337546 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -533.103243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.103243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.562931 (E_RNA) where: Base-Base interactions energy: -395.875 where: short stacking energy: -148.253 Base-Backbone interact. energy: -0.057 local terms energy: -137.630874 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -15.327 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -531.604981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.604981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.589186 (E_RNA) where: Base-Base interactions energy: -395.442 where: short stacking energy: -147.537 Base-Backbone interact. energy: -0.005 local terms energy: -137.141989 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -601.916321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.916321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.009907 (E_RNA) where: Base-Base interactions energy: -438.908 where: short stacking energy: -165.517 Base-Backbone interact. energy: -0.001 local terms energy: -163.101558 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -584.288061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.288061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.564350 (E_RNA) where: Base-Base interactions energy: -423.773 where: short stacking energy: -163.186 Base-Backbone interact. energy: -0.027 local terms energy: -160.764155 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -50.491 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: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -585.856494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.856494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.122325 (E_RNA) where: Base-Base interactions energy: -434.779 where: short stacking energy: -165.682 Base-Backbone interact. energy: -0.002 local terms energy: -151.341267 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -581.998595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.998595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.230182 (E_RNA) where: Base-Base interactions energy: -420.493 where: short stacking energy: -158.476 Base-Backbone interact. energy: -0.000 local terms energy: -161.736677 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -48.805 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: 245 Temperature: 1.100000 Total energy: -576.828643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.828643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.050430 (E_RNA) where: Base-Base interactions energy: -421.936 where: short stacking energy: -159.032 Base-Backbone interact. energy: -0.001 local terms energy: -155.113395 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -557.549815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.549815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.074390 (E_RNA) where: Base-Base interactions energy: -404.317 where: short stacking energy: -155.576 Base-Backbone interact. energy: -0.001 local terms energy: -153.756689 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -46.873 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: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -555.366459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.366459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.654265 (E_RNA) where: Base-Base interactions energy: -407.463 where: short stacking energy: -160.341 Base-Backbone interact. energy: -0.050 local terms energy: -148.141760 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -553.128897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.128897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.602944 (E_RNA) where: Base-Base interactions energy: -399.957 where: short stacking energy: -150.042 Base-Backbone interact. energy: -0.239 local terms energy: -153.406758 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -550.384243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.384243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.038257 (E_RNA) where: Base-Base interactions energy: -402.527 where: short stacking energy: -152.475 Base-Backbone interact. energy: -0.001 local terms energy: -148.510703 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -518.726802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.726802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.531215 (E_RNA) where: Base-Base interactions energy: -384.996 where: short stacking energy: -141.261 Base-Backbone interact. energy: 1.886 local terms energy: -136.421051 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -48.972 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: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -597.941562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.941562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.129732 (E_RNA) where: Base-Base interactions energy: -427.953 where: short stacking energy: -161.789 Base-Backbone interact. energy: -0.000 local terms energy: -170.176340 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -51.020 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: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -589.508429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.508429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.609561 (E_RNA) where: Base-Base interactions energy: -429.131 where: short stacking energy: -159.929 Base-Backbone interact. energy: -0.010 local terms energy: -160.468764 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -590.081714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.081714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.177915 (E_RNA) where: Base-Base interactions energy: -429.764 where: short stacking energy: -168.943 Base-Backbone interact. energy: -0.006 local terms energy: -160.407694 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -578.182456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.182456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.472043 (E_RNA) where: Base-Base interactions energy: -423.889 where: short stacking energy: -161.539 Base-Backbone interact. energy: -0.010 local terms energy: -154.572999 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -565.429923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.429923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.769866 (E_RNA) where: Base-Base interactions energy: -415.699 where: short stacking energy: -157.415 Base-Backbone interact. energy: -0.005 local terms energy: -150.065882 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -565.442156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.442156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.906447 (E_RNA) where: Base-Base interactions energy: -411.220 where: short stacking energy: -161.476 Base-Backbone interact. energy: -0.043 local terms energy: -154.643098 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -51.777 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: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -549.744828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.744828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.915785 (E_RNA) where: Base-Base interactions energy: -408.573 where: short stacking energy: -151.239 Base-Backbone interact. energy: -0.002 local terms energy: -141.340934 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -552.359987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.359987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.954875 (E_RNA) where: Base-Base interactions energy: -404.291 where: short stacking energy: -150.629 Base-Backbone interact. energy: -0.000 local terms energy: -148.663556 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -521.946062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.946062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.778837 (E_RNA) where: Base-Base interactions energy: -378.564 where: short stacking energy: -135.786 Base-Backbone interact. energy: 0.045 local terms energy: -144.259660 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -47.794 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: 10, replica: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -544.862659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.862659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.259262 (E_RNA) where: Base-Base interactions energy: -397.220 where: short stacking energy: -151.346 Base-Backbone interact. energy: -0.001 local terms energy: -148.038601 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -46.660 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -601.617159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.617159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.661490 (E_RNA) where: Base-Base interactions energy: -436.164 where: short stacking energy: -165.522 Base-Backbone interact. energy: 0.243 local terms energy: -165.740838 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -596.630520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.630520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.738970 (E_RNA) where: Base-Base interactions energy: -431.304 where: short stacking energy: -161.540 Base-Backbone interact. energy: -0.001 local terms energy: -165.434265 where: bonds (distance) C4'-P energy: -33.612 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -592.840971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.840971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.001862 (E_RNA) where: Base-Base interactions energy: -430.481 where: short stacking energy: -161.978 Base-Backbone interact. energy: -0.003 local terms energy: -162.518001 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -51.821 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: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -567.529198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.529198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.760989 (E_RNA) where: Base-Base interactions energy: -426.226 where: short stacking energy: -161.878 Base-Backbone interact. energy: -0.001 local terms energy: -141.668170 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -577.256510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.256510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.601070 (E_RNA) where: Base-Base interactions energy: -418.438 where: short stacking energy: -161.700 Base-Backbone interact. energy: -0.002 local terms energy: -159.160978 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -566.778753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.778753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.994020 (E_RNA) where: Base-Base interactions energy: -413.875 where: short stacking energy: -156.176 Base-Backbone interact. energy: -0.001 local terms energy: -153.118349 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -556.555832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.555832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.063050 (E_RNA) where: Base-Base interactions energy: -411.912 where: short stacking energy: -158.540 Base-Backbone interact. energy: -0.022 local terms energy: -145.128564 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -48.572 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: 8, replica: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -559.197789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.197789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.723683 (E_RNA) where: Base-Base interactions energy: -403.044 where: short stacking energy: -146.829 Base-Backbone interact. energy: -0.238 local terms energy: -156.441049 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -535.542463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.542463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.202717 (E_RNA) where: Base-Base interactions energy: -386.865 where: short stacking energy: -143.558 Base-Backbone interact. energy: -0.006 local terms energy: -149.331690 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -45.839 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -538.043091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.043091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.555856 (E_RNA) where: Base-Base interactions energy: -395.180 where: short stacking energy: -153.950 Base-Backbone interact. energy: -0.001 local terms energy: -143.374322 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -46.397 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -598.053963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.053963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.236748 (E_RNA) where: Base-Base interactions energy: -430.781 where: short stacking energy: -163.874 Base-Backbone interact. energy: -0.001 local terms energy: -167.454774 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -593.117170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.117170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.343113 (E_RNA) where: Base-Base interactions energy: -431.073 where: short stacking energy: -168.560 Base-Backbone interact. energy: -0.001 local terms energy: -162.661848 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -591.536223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.536223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.841891 (E_RNA) where: Base-Base interactions energy: -420.589 where: short stacking energy: -162.592 Base-Backbone interact. energy: -0.001 local terms energy: -171.251849 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -51.804 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: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -563.365665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.365665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.702423 (E_RNA) where: Base-Base interactions energy: -421.243 where: short stacking energy: -157.677 Base-Backbone interact. energy: -0.217 local terms energy: -142.242554 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -48.094 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: 5, replica: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -577.290675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.290675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.298462 (E_RNA) where: Base-Base interactions energy: -414.501 where: short stacking energy: -159.926 Base-Backbone interact. energy: -0.159 local terms energy: -162.638890 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -35.926 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -51.929 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -567.509865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.509865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.716447 (E_RNA) where: Base-Base interactions energy: -422.128 where: short stacking energy: -156.836 Base-Backbone interact. energy: -0.002 local terms energy: -145.586308 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -573.829460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.829460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.416173 (E_RNA) where: Base-Base interactions energy: -408.824 where: short stacking energy: -152.884 Base-Backbone interact. energy: -0.042 local terms energy: -165.550676 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -46.879 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: 8, replica: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -557.066589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.066589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.373259 (E_RNA) where: Base-Base interactions energy: -402.382 where: short stacking energy: -148.917 Base-Backbone interact. energy: 0.366 local terms energy: -155.356990 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -50.328 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: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -538.743625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.743625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.133851 (E_RNA) where: Base-Base interactions energy: -410.018 where: short stacking energy: -153.869 Base-Backbone interact. energy: -0.040 local terms energy: -129.076499 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -538.984115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.984115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.392735 (E_RNA) where: Base-Base interactions energy: -404.842 where: short stacking energy: -148.237 Base-Backbone interact. energy: -0.017 local terms energy: -134.534161 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -46.938 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: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -599.475882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.475882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.644966 (E_RNA) where: Base-Base interactions energy: -431.426 where: short stacking energy: -160.394 Base-Backbone interact. energy: -0.001 local terms energy: -168.218081 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -592.704053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.704053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.990484 (E_RNA) where: Base-Base interactions energy: -429.280 where: short stacking energy: -164.147 Base-Backbone interact. energy: -0.002 local terms energy: -163.708166 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -582.787149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.787149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.876010 (E_RNA) where: Base-Base interactions energy: -424.617 where: short stacking energy: -159.826 Base-Backbone interact. energy: -0.006 local terms energy: -159.726160 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.473 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -576.124845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.124845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.559515 (E_RNA) where: Base-Base interactions energy: -418.146 where: short stacking energy: -159.760 Base-Backbone interact. energy: -0.001 local terms energy: -158.411700 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -561.125961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.125961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.140143 (E_RNA) where: Base-Base interactions energy: -423.731 where: short stacking energy: -155.016 Base-Backbone interact. energy: -0.001 local terms energy: -137.408288 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -566.438178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.438178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.559566 (E_RNA) where: Base-Base interactions energy: -413.648 where: short stacking energy: -152.938 Base-Backbone interact. energy: -0.006 local terms energy: -152.906071 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -46.599 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: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -553.232687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.232687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.571280 (E_RNA) where: Base-Base interactions energy: -413.754 where: short stacking energy: -151.108 Base-Backbone interact. energy: -0.001 local terms energy: -139.817079 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -45.423 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: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -536.065397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.065397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.693031 (E_RNA) where: Base-Base interactions energy: -387.783 where: short stacking energy: -143.542 Base-Backbone interact. energy: -0.049 local terms energy: -148.861361 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -48.348 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: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -536.086281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.086281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.437078 (E_RNA) where: Base-Base interactions energy: -401.899 where: short stacking energy: -154.524 Base-Backbone interact. energy: -0.001 local terms energy: -134.537505 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -13.781 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -47.405 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: 10, replica: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -519.292681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.292681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.406309 (E_RNA) where: Base-Base interactions energy: -381.804 where: short stacking energy: -143.877 Base-Backbone interact. energy: -0.009 local terms energy: -138.592595 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -600.630775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.630775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.888443 (E_RNA) where: Base-Base interactions energy: -435.811 where: short stacking energy: -164.615 Base-Backbone interact. energy: -0.041 local terms energy: -165.036586 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -37.350 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -52.113 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: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -590.845416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.845416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.959909 (E_RNA) where: Base-Base interactions energy: -434.956 where: short stacking energy: -167.489 Base-Backbone interact. energy: -0.001 local terms energy: -156.003452 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -49.776 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: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -579.818609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.818609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.801505 (E_RNA) where: Base-Base interactions energy: -418.051 where: short stacking energy: -157.946 Base-Backbone interact. energy: -0.524 local terms energy: -162.227190 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -582.239704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.239704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.568081 (E_RNA) where: Base-Base interactions energy: -419.696 where: short stacking energy: -162.249 Base-Backbone interact. energy: -0.001 local terms energy: -162.871054 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -50.327 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: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -563.490365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.490365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.966297 (E_RNA) where: Base-Base interactions energy: -409.165 where: short stacking energy: -153.668 Base-Backbone interact. energy: -0.000 local terms energy: -154.800419 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -48.508 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: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -559.419901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.419901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.669461 (E_RNA) where: Base-Base interactions energy: -413.713 where: short stacking energy: -153.537 Base-Backbone interact. energy: -0.587 local terms energy: -145.632923 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -556.024509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.024509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.178857 (E_RNA) where: Base-Base interactions energy: -417.270 where: short stacking energy: -151.242 Base-Backbone interact. energy: -0.006 local terms energy: -138.902525 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -46.045 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -554.149615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.149615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.448426 (E_RNA) where: Base-Base interactions energy: -412.534 where: short stacking energy: -153.886 Base-Backbone interact. energy: -0.293 local terms energy: -141.621432 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -49.728 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: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -531.824273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.824273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.879940 (E_RNA) where: Base-Base interactions energy: -393.845 where: short stacking energy: -152.883 Base-Backbone interact. energy: -0.124 local terms energy: -138.910865 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -46.047 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -542.987905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.987905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.281183 (E_RNA) where: Base-Base interactions energy: -399.769 where: short stacking energy: -155.620 Base-Backbone interact. energy: -0.001 local terms energy: -143.511189 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -46.202 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: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -599.947522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.947522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.223394 (E_RNA) where: Base-Base interactions energy: -434.237 where: short stacking energy: -164.094 Base-Backbone interact. energy: -0.013 local terms energy: -165.973291 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -51.487 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: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -589.503453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.503453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.560333 (E_RNA) where: Base-Base interactions energy: -428.256 where: short stacking energy: -163.918 Base-Backbone interact. energy: -0.093 local terms energy: -161.211773 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -586.204744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.204744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.532498 (E_RNA) where: Base-Base interactions energy: -422.439 where: short stacking energy: -162.640 Base-Backbone interact. energy: -0.001 local terms energy: -164.092345 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -587.226531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.226531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.531895 (E_RNA) where: Base-Base interactions energy: -416.145 where: short stacking energy: -153.956 Base-Backbone interact. energy: -0.576 local terms energy: -170.811233 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -567.480750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.480750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.968177 (E_RNA) where: Base-Base interactions energy: -420.828 where: short stacking energy: -159.610 Base-Backbone interact. energy: -0.001 local terms energy: -147.139350 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -48.613 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: 251 Temperature: 1.150000 Total energy: -558.653660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.653660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.118081 (E_RNA) where: Base-Base interactions energy: -412.314 where: short stacking energy: -159.161 Base-Backbone interact. energy: -0.008 local terms energy: -146.795720 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -48.855 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: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -542.189123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.189123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.249942 (E_RNA) where: Base-Base interactions energy: -403.623 where: short stacking energy: -145.501 Base-Backbone interact. energy: -0.042 local terms energy: -138.585209 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -46.246 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -538.140805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.140805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.534506 (E_RNA) where: Base-Base interactions energy: -405.106 where: short stacking energy: -154.894 Base-Backbone interact. energy: -0.010 local terms energy: -133.418930 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -539.243882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.243882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.506202 (E_RNA) where: Base-Base interactions energy: -393.632 where: short stacking energy: -146.191 Base-Backbone interact. energy: -0.880 local terms energy: -144.994378 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -48.431 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: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -535.586365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.586365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.915887 (E_RNA) where: Base-Base interactions energy: -390.264 where: short stacking energy: -143.382 Base-Backbone interact. energy: -0.367 local terms energy: -145.284625 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -49.917 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: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -607.683667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.683667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.955236 (E_RNA) where: Base-Base interactions energy: -438.205 where: short stacking energy: -170.706 Base-Backbone interact. energy: -0.239 local terms energy: -169.511333 where: bonds (distance) C4'-P energy: -32.712 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -52.392 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -601.032570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.032570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.355079 (E_RNA) where: Base-Base interactions energy: -438.708 where: short stacking energy: -170.165 Base-Backbone interact. energy: -0.001 local terms energy: -163.387322 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -588.306390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.306390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.565330 (E_RNA) where: Base-Base interactions energy: -433.792 where: short stacking energy: -172.426 Base-Backbone interact. energy: -0.001 local terms energy: -154.772041 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -576.494031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.494031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.169087 (E_RNA) where: Base-Base interactions energy: -413.399 where: short stacking energy: -157.699 Base-Backbone interact. energy: -0.010 local terms energy: -163.759519 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -565.580933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.580933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.153117 (E_RNA) where: Base-Base interactions energy: -416.917 where: short stacking energy: -159.694 Base-Backbone interact. energy: -0.157 local terms energy: -149.078999 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -49.437 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: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -566.750618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.750618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.848554 (E_RNA) where: Base-Base interactions energy: -426.509 where: short stacking energy: -161.249 Base-Backbone interact. energy: -0.003 local terms energy: -140.337085 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -49.451 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: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -552.731062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.731062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.000240 (E_RNA) where: Base-Base interactions energy: -400.387 where: short stacking energy: -151.077 Base-Backbone interact. energy: -0.321 local terms energy: -152.608896 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -537.481722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.481722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.013170 (E_RNA) where: Base-Base interactions energy: -398.103 where: short stacking energy: -147.949 Base-Backbone interact. energy: -0.017 local terms energy: -139.893687 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -44.853 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -546.513755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.513755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.735737 (E_RNA) where: Base-Base interactions energy: -404.249 where: short stacking energy: -152.207 Base-Backbone interact. energy: -0.015 local terms energy: -142.471304 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -46.344 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: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -528.814438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.814438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.407140 (E_RNA) where: Base-Base interactions energy: -392.191 where: short stacking energy: -146.907 Base-Backbone interact. energy: -0.004 local terms energy: -137.282218 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -45.236 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -603.314967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.314967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.512607 (E_RNA) where: Base-Base interactions energy: -436.174 where: short stacking energy: -165.067 Base-Backbone interact. energy: -0.001 local terms energy: -167.337970 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -51.723 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -607.207997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.207997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.397092 (E_RNA) where: Base-Base interactions energy: -436.136 where: short stacking energy: -165.295 Base-Backbone interact. energy: -0.000 local terms energy: -172.380684 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -28.718 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -585.513627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.513627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.229937 (E_RNA) where: Base-Base interactions energy: -416.900 where: short stacking energy: -160.432 Base-Backbone interact. energy: -0.002 local terms energy: -169.327803 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -574.520818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.520818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.851841 (E_RNA) where: Base-Base interactions energy: -415.996 where: short stacking energy: -162.545 Base-Backbone interact. energy: -0.608 local terms energy: -158.248326 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -575.732332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.732332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.311737 (E_RNA) where: Base-Base interactions energy: -422.934 where: short stacking energy: -158.695 Base-Backbone interact. energy: -0.001 local terms energy: -153.376702 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -49.063 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: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -563.041277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.041277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.824777 (E_RNA) where: Base-Base interactions energy: -408.639 where: short stacking energy: -151.661 Base-Backbone interact. energy: -0.002 local terms energy: -155.183644 where: bonds (distance) C4'-P energy: -32.556 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -559.090552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.090552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.241965 (E_RNA) where: Base-Base interactions energy: -417.048 where: short stacking energy: -152.061 Base-Backbone interact. energy: -0.009 local terms energy: -142.184844 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -47.079 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -535.243347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.243347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.598674 (E_RNA) where: Base-Base interactions energy: -401.585 where: short stacking energy: -147.168 Base-Backbone interact. energy: -0.025 local terms energy: -133.987933 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -44.755 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: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -543.909139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.909139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.323682 (E_RNA) where: Base-Base interactions energy: -399.123 where: short stacking energy: -154.687 Base-Backbone interact. energy: -0.002 local terms energy: -145.198635 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -43.776 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -526.169202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.169202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.230089 (E_RNA) where: Base-Base interactions energy: -386.880 where: short stacking energy: -140.537 Base-Backbone interact. energy: -0.003 local terms energy: -139.346531 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -595.972134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.972134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.243883 (E_RNA) where: Base-Base interactions energy: -432.955 where: short stacking energy: -162.240 Base-Backbone interact. energy: -0.002 local terms energy: -163.287065 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -591.914527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.914527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.199216 (E_RNA) where: Base-Base interactions energy: -426.916 where: short stacking energy: -160.780 Base-Backbone interact. energy: -0.410 local terms energy: -164.872608 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -50.573 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: 254 Temperature: 1.000000 Total energy: -579.886224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.886224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.963782 (E_RNA) where: Base-Base interactions energy: -423.717 where: short stacking energy: -156.479 Base-Backbone interact. energy: -0.122 local terms energy: -156.124196 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -49.406 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: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -584.553522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.553522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.845415 (E_RNA) where: Base-Base interactions energy: -426.885 where: short stacking energy: -163.291 Base-Backbone interact. energy: -0.042 local terms energy: -158.802095 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -565.838181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.838181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.160910 (E_RNA) where: Base-Base interactions energy: -411.203 where: short stacking energy: -155.981 Base-Backbone interact. energy: -0.125 local terms energy: -154.833325 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -558.969899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.969899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.577365 (E_RNA) where: Base-Base interactions energy: -408.149 where: short stacking energy: -154.431 Base-Backbone interact. energy: -0.014 local terms energy: -151.413744 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -46.951 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -551.415572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.415572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.819655 (E_RNA) where: Base-Base interactions energy: -408.151 where: short stacking energy: -149.118 Base-Backbone interact. energy: -0.077 local terms energy: -143.591171 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -47.210 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: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -557.896547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.896547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.143306 (E_RNA) where: Base-Base interactions energy: -400.579 where: short stacking energy: -155.466 Base-Backbone interact. energy: -0.079 local terms energy: -157.485612 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -544.757090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.757090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.028350 (E_RNA) where: Base-Base interactions energy: -398.785 where: short stacking energy: -146.316 Base-Backbone interact. energy: -0.000 local terms energy: -146.243439 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -537.220356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.220356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.767270 (E_RNA) where: Base-Base interactions energy: -391.003 where: short stacking energy: -149.230 Base-Backbone interact. energy: -0.004 local terms energy: -146.760743 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -50.001 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: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -594.754824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.754824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.826220 (E_RNA) where: Base-Base interactions energy: -431.709 where: short stacking energy: -165.022 Base-Backbone interact. energy: -0.001 local terms energy: -163.203119 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -596.310402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.310402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.528506 (E_RNA) where: Base-Base interactions energy: -429.997 where: short stacking energy: -165.518 Base-Backbone interact. energy: -0.001 local terms energy: -166.530742 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -576.023008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.023008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.180527 (E_RNA) where: Base-Base interactions energy: -426.074 where: short stacking energy: -163.637 Base-Backbone interact. energy: -0.001 local terms energy: -150.105470 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -577.064711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.064711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.337656 (E_RNA) where: Base-Base interactions energy: -422.685 where: short stacking energy: -161.903 Base-Backbone interact. energy: -0.135 local terms energy: -154.517824 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -48.990 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: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -576.259997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.259997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.587757 (E_RNA) where: Base-Base interactions energy: -425.374 where: short stacking energy: -159.534 Base-Backbone interact. energy: -0.005 local terms energy: -151.209349 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -557.359178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.359178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.944178 (E_RNA) where: Base-Base interactions energy: -410.422 where: short stacking energy: -155.853 Base-Backbone interact. energy: -0.001 local terms energy: -147.521165 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -46.491 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: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -557.472297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.472297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.735424 (E_RNA) where: Base-Base interactions energy: -410.335 where: short stacking energy: -157.428 Base-Backbone interact. energy: -0.001 local terms energy: -147.399608 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -540.455301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.455301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.512388 (E_RNA) where: Base-Base interactions energy: -405.754 where: short stacking energy: -152.050 Base-Backbone interact. energy: -0.002 local terms energy: -134.756724 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -537.013388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.013388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.163723 (E_RNA) where: Base-Base interactions energy: -390.397 where: short stacking energy: -145.173 Base-Backbone interact. energy: -0.002 local terms energy: -146.765282 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -47.702 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: 10, replica: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -544.894353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.894353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.358413 (E_RNA) where: Base-Base interactions energy: -402.467 where: short stacking energy: -147.563 Base-Backbone interact. energy: -0.001 local terms energy: -142.890899 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -49.836 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: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -598.798487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.798487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.084317 (E_RNA) where: Base-Base interactions energy: -430.271 where: short stacking energy: -163.065 Base-Backbone interact. energy: -0.000 local terms energy: -168.813399 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -599.331894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.331894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.448157 (E_RNA) where: Base-Base interactions energy: -431.066 where: short stacking energy: -161.770 Base-Backbone interact. energy: -0.518 local terms energy: -167.863972 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -52.624 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -579.889560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.889560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.349463 (E_RNA) where: Base-Base interactions energy: -422.973 where: short stacking energy: -156.962 Base-Backbone interact. energy: -0.000 local terms energy: -157.376072 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -579.238669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.238669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.367068 (E_RNA) where: Base-Base interactions energy: -421.969 where: short stacking energy: -164.979 Base-Backbone interact. energy: -0.124 local terms energy: -157.273697 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -52.627 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -554.774248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.774248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.068206 (E_RNA) where: Base-Base interactions energy: -412.909 where: short stacking energy: -155.674 Base-Backbone interact. energy: -0.001 local terms energy: -142.158351 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -568.001351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.001351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.341831 (E_RNA) where: Base-Base interactions energy: -422.229 where: short stacking energy: -155.513 Base-Backbone interact. energy: -0.006 local terms energy: -146.107265 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -47.226 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -547.259907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.259907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.726938 (E_RNA) where: Base-Base interactions energy: -408.811 where: short stacking energy: -153.610 Base-Backbone interact. energy: -0.003 local terms energy: -138.913273 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -44.679 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -547.602116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.602116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.070463 (E_RNA) where: Base-Base interactions energy: -407.302 where: short stacking energy: -153.937 Base-Backbone interact. energy: -0.005 local terms energy: -140.763973 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -51.263 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: 9, replica: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -558.880870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.880870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.541803 (E_RNA) where: Base-Base interactions energy: -415.148 where: short stacking energy: -163.210 Base-Backbone interact. energy: -0.248 local terms energy: -144.145888 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -48.458 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: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -535.438968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.438968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.032603 (E_RNA) where: Base-Base interactions energy: -398.625 where: short stacking energy: -151.344 Base-Backbone interact. energy: -0.588 local terms energy: -136.819758 where: bonds (distance) C4'-P energy: -13.620 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -46.956 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: 1, replica: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -595.145374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.145374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.426601 (E_RNA) where: Base-Base interactions energy: -430.308 where: short stacking energy: -162.073 Base-Backbone interact. energy: -0.163 local terms energy: -164.955381 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -51.779 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -591.600049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.600049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.787842 (E_RNA) where: Base-Base interactions energy: -430.517 where: short stacking energy: -167.858 Base-Backbone interact. energy: -0.001 local terms energy: -161.270327 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -48.570 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: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -584.187739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.187739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.561493 (E_RNA) where: Base-Base interactions energy: -419.108 where: short stacking energy: -160.128 Base-Backbone interact. energy: -0.004 local terms energy: -165.450375 where: bonds (distance) C4'-P energy: -33.057 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -48.172 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: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -583.618531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.618531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.783113 (E_RNA) where: Base-Base interactions energy: -423.911 where: short stacking energy: -163.184 Base-Backbone interact. energy: -0.008 local terms energy: -159.863866 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -52.447 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -559.428755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.428755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.650946 (E_RNA) where: Base-Base interactions energy: -415.236 where: short stacking energy: -153.625 Base-Backbone interact. energy: -0.043 local terms energy: -144.372229 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -45.124 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -569.160498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.160498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.498088 (E_RNA) where: Base-Base interactions energy: -412.875 where: short stacking energy: -162.692 Base-Backbone interact. energy: -0.001 local terms energy: -156.622578 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -561.769417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.769417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.935518 (E_RNA) where: Base-Base interactions energy: -406.279 where: short stacking energy: -154.316 Base-Backbone interact. energy: -0.133 local terms energy: -155.524305 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -548.209491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.209491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.545839 (E_RNA) where: Base-Base interactions energy: -405.370 where: short stacking energy: -160.741 Base-Backbone interact. energy: -0.124 local terms energy: -143.051618 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -535.844667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.844667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.363632 (E_RNA) where: Base-Base interactions energy: -397.180 where: short stacking energy: -148.990 Base-Backbone interact. energy: -0.010 local terms energy: -139.173296 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -49.420 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: 10, replica: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -547.229618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.229618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.739626 (E_RNA) where: Base-Base interactions energy: -412.310 where: short stacking energy: -153.513 Base-Backbone interact. energy: -0.218 local terms energy: -135.211807 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -46.648 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -603.527415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.527415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.707473 (E_RNA) where: Base-Base interactions energy: -429.101 where: short stacking energy: -161.629 Base-Backbone interact. energy: -0.000 local terms energy: -174.606295 where: bonds (distance) C4'-P energy: -30.207 bonds (distance) P-C4' energy: -34.472 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -50.276 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: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -598.334452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.334452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.372614 (E_RNA) where: Base-Base interactions energy: -437.308 where: short stacking energy: -165.589 Base-Backbone interact. energy: -0.001 local terms energy: -161.063853 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -52.042 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -587.004274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.004274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.307658 (E_RNA) where: Base-Base interactions energy: -432.024 where: short stacking energy: -169.209 Base-Backbone interact. energy: -0.285 local terms energy: -154.998822 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -52.135 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: 258 Temperature: 1.050000 Total energy: -570.104598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.104598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.340974 (E_RNA) where: Base-Base interactions energy: -419.857 where: short stacking energy: -165.006 Base-Backbone interact. energy: -0.174 local terms energy: -150.310510 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -574.796259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.796259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.243735 (E_RNA) where: Base-Base interactions energy: -413.927 where: short stacking energy: -158.009 Base-Backbone interact. energy: -0.009 local terms energy: -161.308079 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -567.799047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.799047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.111304 (E_RNA) where: Base-Base interactions energy: -424.814 where: short stacking energy: -159.451 Base-Backbone interact. energy: -0.002 local terms energy: -143.295468 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -48.209 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: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -562.941132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.941132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.321453 (E_RNA) where: Base-Base interactions energy: -411.771 where: short stacking energy: -154.847 Base-Backbone interact. energy: -0.000 local terms energy: -151.550457 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -557.551535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.551535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.900298 (E_RNA) where: Base-Base interactions energy: -409.151 where: short stacking energy: -155.888 Base-Backbone interact. energy: -0.002 local terms energy: -148.746824 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -49.283 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: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -550.525468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.525468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.754539 (E_RNA) where: Base-Base interactions energy: -395.533 where: short stacking energy: -152.213 Base-Backbone interact. energy: -0.242 local terms energy: -154.979000 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -45.739 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -529.053213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.053213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.551064 (E_RNA) where: Base-Base interactions energy: -392.749 where: short stacking energy: -144.930 Base-Backbone interact. energy: -0.007 local terms energy: -136.795506 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -48.826 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: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -605.604295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.604295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.077618 (E_RNA) where: Base-Base interactions energy: -436.458 where: short stacking energy: -168.329 Base-Backbone interact. energy: -0.001 local terms energy: -169.618237 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -36.065 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -50.558 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: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -600.476541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.476541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.484679 (E_RNA) where: Base-Base interactions energy: -428.588 where: short stacking energy: -160.443 Base-Backbone interact. energy: -0.005 local terms energy: -171.891827 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -52.669 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -577.672604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.672604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.901205 (E_RNA) where: Base-Base interactions energy: -416.609 where: short stacking energy: -151.513 Base-Backbone interact. energy: 0.059 local terms energy: -161.351752 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -51.633 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: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -584.789640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.789640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.254611 (E_RNA) where: Base-Base interactions energy: -424.157 where: short stacking energy: -160.046 Base-Backbone interact. energy: -0.002 local terms energy: -161.095845 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -580.848211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.848211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.310394 (E_RNA) where: Base-Base interactions energy: -424.476 where: short stacking energy: -162.081 Base-Backbone interact. energy: -0.518 local terms energy: -156.316776 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -566.223793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.223793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.612764 (E_RNA) where: Base-Base interactions energy: -413.800 where: short stacking energy: -154.792 Base-Backbone interact. energy: -0.002 local terms energy: -152.810807 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -555.531527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.531527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.565021 (E_RNA) where: Base-Base interactions energy: -412.816 where: short stacking energy: -152.531 Base-Backbone interact. energy: -0.001 local terms energy: -142.747827 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -45.974 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: 8, replica: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -537.287676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.287676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.488774 (E_RNA) where: Base-Base interactions energy: -405.867 where: short stacking energy: -146.863 Base-Backbone interact. energy: -0.062 local terms energy: -131.559297 where: bonds (distance) C4'-P energy: -13.119 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -551.450484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.450484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.725627 (E_RNA) where: Base-Base interactions energy: -405.602 where: short stacking energy: -155.167 Base-Backbone interact. energy: -0.006 local terms energy: -146.117053 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -50.542 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: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -514.103341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.103341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.238883 (E_RNA) where: Base-Base interactions energy: -379.932 where: short stacking energy: -143.872 Base-Backbone interact. energy: -0.005 local terms energy: -135.302145 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 1.136 (S_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: 260 Temperature: 0.900000 Total energy: -596.889194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.889194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.019413 (E_RNA) where: Base-Base interactions energy: -426.140 where: short stacking energy: -163.039 Base-Backbone interact. energy: -0.133 local terms energy: -170.745482 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -600.312930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.312930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.383745 (E_RNA) where: Base-Base interactions energy: -436.450 where: short stacking energy: -164.335 Base-Backbone interact. energy: -0.000 local terms energy: -163.933307 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -51.428 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: 260 Temperature: 1.000000 Total energy: -586.165001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.165001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.411354 (E_RNA) where: Base-Base interactions energy: -418.707 where: short stacking energy: -157.028 Base-Backbone interact. energy: -0.001 local terms energy: -167.703888 where: bonds (distance) C4'-P energy: -30.509 bonds (distance) P-C4' energy: -34.191 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -569.170932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.170932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.573315 (E_RNA) where: Base-Base interactions energy: -423.997 where: short stacking energy: -160.627 Base-Backbone interact. energy: -0.016 local terms energy: -145.561094 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -46.940 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: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -573.369150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.369150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.832651 (E_RNA) where: Base-Base interactions energy: -410.503 where: short stacking energy: -161.480 Base-Backbone interact. energy: -0.000 local terms energy: -163.329723 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -573.317604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.317604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.637544 (E_RNA) where: Base-Base interactions energy: -417.862 where: short stacking energy: -161.017 Base-Backbone interact. energy: -0.168 local terms energy: -155.607938 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -552.501931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.501931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.750176 (E_RNA) where: Base-Base interactions energy: -404.673 where: short stacking energy: -144.833 Base-Backbone interact. energy: -0.006 local terms energy: -148.071085 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -547.718181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.718181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.036305 (E_RNA) where: Base-Base interactions energy: -403.630 where: short stacking energy: -150.198 Base-Backbone interact. energy: -0.637 local terms energy: -143.769676 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -530.484050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.484050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.817049 (E_RNA) where: Base-Base interactions energy: -397.579 where: short stacking energy: -146.407 Base-Backbone interact. energy: -0.005 local terms energy: -134.018438 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -522.513849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.513849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.009458 (E_RNA) where: Base-Base interactions energy: -398.805 where: short stacking energy: -154.480 Base-Backbone interact. energy: -0.003 local terms energy: -124.201530 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -12.823 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -48.468 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: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -590.473235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.473235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.562059 (E_RNA) where: Base-Base interactions energy: -427.181 where: short stacking energy: -159.255 Base-Backbone interact. energy: 1.202 local terms energy: -164.582866 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -49.557 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: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -593.188117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.188117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.380034 (E_RNA) where: Base-Base interactions energy: -429.447 where: short stacking energy: -167.843 Base-Backbone interact. energy: -0.415 local terms energy: -163.517411 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -586.080564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.080564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.268179 (E_RNA) where: Base-Base interactions energy: -423.162 where: short stacking energy: -160.455 Base-Backbone interact. energy: -0.001 local terms energy: -163.105408 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -577.320664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.320664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.442189 (E_RNA) where: Base-Base interactions energy: -420.496 where: short stacking energy: -160.098 Base-Backbone interact. energy: -0.239 local terms energy: -156.707236 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -51.131 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: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -572.742409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.742409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.066140 (E_RNA) where: Base-Base interactions energy: -413.271 where: short stacking energy: -156.094 Base-Backbone interact. energy: -0.000 local terms energy: -159.794864 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -51.664 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: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -564.858065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.858065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.170609 (E_RNA) where: Base-Base interactions energy: -411.645 where: short stacking energy: -154.155 Base-Backbone interact. energy: -0.000 local terms energy: -153.525495 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -49.685 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: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -545.934946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.934946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.243214 (E_RNA) where: Base-Base interactions energy: -403.865 where: short stacking energy: -147.472 Base-Backbone interact. energy: -0.004 local terms energy: -142.374633 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -49.061 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: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -552.073764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.073764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.447320 (E_RNA) where: Base-Base interactions energy: -411.040 where: short stacking energy: -156.356 Base-Backbone interact. energy: -0.002 local terms energy: -141.769202 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -14.502 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -549.841253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.841253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.504661 (E_RNA) where: Base-Base interactions energy: -403.806 where: short stacking energy: -148.678 Base-Backbone interact. energy: -0.001 local terms energy: -146.697359 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -46.606 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -545.682545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.682545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.866788 (E_RNA) where: Base-Base interactions energy: -403.331 where: short stacking energy: -155.372 Base-Backbone interact. energy: -0.003 local terms energy: -142.533769 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -47.547 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: 1, replica: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -605.596618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.596618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.967613 (E_RNA) where: Base-Base interactions energy: -435.048 where: short stacking energy: -172.081 Base-Backbone interact. energy: -0.001 local terms energy: -170.919077 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -588.604752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.604752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.723564 (E_RNA) where: Base-Base interactions energy: -431.813 where: short stacking energy: -165.376 Base-Backbone interact. energy: -0.004 local terms energy: -156.906093 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -52.580 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: 262 Temperature: 1.000000 Total energy: -595.025732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.025732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.327964 (E_RNA) where: Base-Base interactions energy: -426.973 where: short stacking energy: -162.927 Base-Backbone interact. energy: -0.001 local terms energy: -168.353888 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -51.713 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: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -576.142271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.142271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.326500 (E_RNA) where: Base-Base interactions energy: -424.328 where: short stacking energy: -161.674 Base-Backbone interact. energy: -0.022 local terms energy: -151.976830 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -569.412672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.412672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.654326 (E_RNA) where: Base-Base interactions energy: -422.745 where: short stacking energy: -162.678 Base-Backbone interact. energy: -0.001 local terms energy: -146.951938 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -569.136260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.136260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.221093 (E_RNA) where: Base-Base interactions energy: -411.419 where: short stacking energy: -154.532 Base-Backbone interact. energy: -0.016 local terms energy: -157.786802 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -49.951 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: 7, replica: 2 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -565.342017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.342017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.753336 (E_RNA) where: Base-Base interactions energy: -411.891 where: short stacking energy: -158.483 Base-Backbone interact. energy: -0.005 local terms energy: -154.032865 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -551.006767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.006767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.441176 (E_RNA) where: Base-Base interactions energy: -404.741 where: short stacking energy: -147.533 Base-Backbone interact. energy: -0.004 local terms energy: -146.696374 where: bonds (distance) C4'-P energy: -15.980 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -545.738774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.738774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.584566 (E_RNA) where: Base-Base interactions energy: -400.668 where: short stacking energy: -149.537 Base-Backbone interact. energy: -0.001 local terms energy: -145.916246 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -48.988 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: 10, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -553.183322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.183322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.420137 (E_RNA) where: Base-Base interactions energy: -410.317 where: short stacking energy: -154.265 Base-Backbone interact. energy: -0.006 local terms energy: -143.097145 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -49.906 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: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -595.630832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.630832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.824109 (E_RNA) where: Base-Base interactions energy: -436.643 where: short stacking energy: -163.332 Base-Backbone interact. energy: -0.001 local terms energy: -159.179700 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -52.130 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: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -582.463510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.463510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.560984 (E_RNA) where: Base-Base interactions energy: -424.064 where: short stacking energy: -160.044 Base-Backbone interact. energy: -0.013 local terms energy: -158.484809 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -586.679674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.679674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.076401 (E_RNA) where: Base-Base interactions energy: -436.578 where: short stacking energy: -169.232 Base-Backbone interact. energy: -0.004 local terms energy: -150.494023 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -572.688317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.688317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.965156 (E_RNA) where: Base-Base interactions energy: -419.143 where: short stacking energy: -161.811 Base-Backbone interact. energy: -0.279 local terms energy: -153.543192 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -569.583170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.583170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.079785 (E_RNA) where: Base-Base interactions energy: -414.026 where: short stacking energy: -157.786 Base-Backbone interact. energy: -0.004 local terms energy: -156.050161 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -571.520754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.520754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.749688 (E_RNA) where: Base-Base interactions energy: -420.525 where: short stacking energy: -159.731 Base-Backbone interact. energy: -0.005 local terms energy: -151.220158 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -553.736635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.736635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.799007 (E_RNA) where: Base-Base interactions energy: -416.409 where: short stacking energy: -160.294 Base-Backbone interact. energy: -0.003 local terms energy: -139.819033 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.432 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -559.584253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.584253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.786557 (E_RNA) where: Base-Base interactions energy: -401.496 where: short stacking energy: -154.403 Base-Backbone interact. energy: -0.001 local terms energy: -158.289578 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -49.948 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: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -537.204634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.204634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.806509 (E_RNA) where: Base-Base interactions energy: -389.449 where: short stacking energy: -146.707 Base-Backbone interact. energy: -0.001 local terms energy: -148.356055 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -47.871 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: 10, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -522.742376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.742376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.533218 (E_RNA) where: Base-Base interactions energy: -392.437 where: short stacking energy: -144.889 Base-Backbone interact. energy: -0.008 local terms energy: -131.088327 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -44.090 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: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -591.237551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.237551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.576281 (E_RNA) where: Base-Base interactions energy: -423.482 where: short stacking energy: -161.520 Base-Backbone interact. energy: -0.218 local terms energy: -167.876078 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -592.362498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.362498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.437356 (E_RNA) where: Base-Base interactions energy: -434.131 where: short stacking energy: -167.595 Base-Backbone interact. energy: -0.138 local terms energy: -158.168053 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -585.250661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.250661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.582747 (E_RNA) where: Base-Base interactions energy: -421.645 where: short stacking energy: -162.130 Base-Backbone interact. energy: -0.003 local terms energy: -163.934875 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -575.584243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.584243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.918511 (E_RNA) where: Base-Base interactions energy: -420.404 where: short stacking energy: -158.907 Base-Backbone interact. energy: -0.004 local terms energy: -155.509698 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -572.310604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.310604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.563287 (E_RNA) where: Base-Base interactions energy: -420.477 where: short stacking energy: -158.121 Base-Backbone interact. energy: -0.003 local terms energy: -152.083475 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -51.061 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: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -558.635283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.635283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.852556 (E_RNA) where: Base-Base interactions energy: -410.584 where: short stacking energy: -156.294 Base-Backbone interact. energy: -0.240 local terms energy: -148.028016 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -558.641472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.641472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.823686 (E_RNA) where: Base-Base interactions energy: -414.202 where: short stacking energy: -155.819 Base-Backbone interact. energy: -0.248 local terms energy: -144.373395 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -554.281030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.281030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.747286 (E_RNA) where: Base-Base interactions energy: -412.097 where: short stacking energy: -159.078 Base-Backbone interact. energy: -0.000 local terms energy: -143.168934 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -536.312551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.312551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.601255 (E_RNA) where: Base-Base interactions energy: -392.628 where: short stacking energy: -151.344 Base-Backbone interact. energy: -0.004 local terms energy: -143.969842 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -49.584 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: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -536.615513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.615513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.079233 (E_RNA) where: Base-Base interactions energy: -401.838 where: short stacking energy: -154.628 Base-Backbone interact. energy: -0.003 local terms energy: -135.238118 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -47.121 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: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -593.211534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.211534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.372388 (E_RNA) where: Base-Base interactions energy: -429.790 where: short stacking energy: -166.108 Base-Backbone interact. energy: -0.284 local terms energy: -163.298557 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -51.700 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -586.777436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.777436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.095911 (E_RNA) where: Base-Base interactions energy: -425.789 where: short stacking energy: -163.393 Base-Backbone interact. energy: -0.157 local terms energy: -161.149967 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -587.726090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.726090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.974667 (E_RNA) where: Base-Base interactions energy: -427.343 where: short stacking energy: -168.907 Base-Backbone interact. energy: -0.002 local terms energy: -160.629541 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -581.624365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.624365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.911405 (E_RNA) where: Base-Base interactions energy: -421.347 where: short stacking energy: -162.048 Base-Backbone interact. energy: -0.012 local terms energy: -160.552132 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -52.051 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -582.304660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.304660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.527816 (E_RNA) where: Base-Base interactions energy: -423.009 where: short stacking energy: -162.912 Base-Backbone interact. energy: -0.000 local terms energy: -159.518056 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -571.948917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.948917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.747920 (E_RNA) where: Base-Base interactions energy: -420.135 where: short stacking energy: -161.409 Base-Backbone interact. energy: -0.002 local terms energy: -152.611091 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -558.415129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.415129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.553599 (E_RNA) where: Base-Base interactions energy: -411.212 where: short stacking energy: -151.656 Base-Backbone interact. energy: -0.015 local terms energy: -147.327106 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -541.649861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.649861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.051130 (E_RNA) where: Base-Base interactions energy: -394.080 where: short stacking energy: -148.192 Base-Backbone interact. energy: -0.008 local terms energy: -147.963220 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -47.829 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: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -541.667627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.667627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.131800 (E_RNA) where: Base-Base interactions energy: -398.934 where: short stacking energy: -147.553 Base-Backbone interact. energy: -0.002 local terms energy: -143.857511 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -45.668 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -527.667898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.667898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.228238 (E_RNA) where: Base-Base interactions energy: -387.128 where: short stacking energy: -149.687 Base-Backbone interact. energy: -0.242 local terms energy: -141.634796 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -601.152990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.152990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.328894 (E_RNA) where: Base-Base interactions energy: -440.906 where: short stacking energy: -168.366 Base-Backbone interact. energy: -0.001 local terms energy: -160.421788 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -578.377293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.377293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.492358 (E_RNA) where: Base-Base interactions energy: -427.239 where: short stacking energy: -159.188 Base-Backbone interact. energy: -0.003 local terms energy: -151.725390 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -583.365761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.365761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.828583 (E_RNA) where: Base-Base interactions energy: -427.811 where: short stacking energy: -166.011 Base-Backbone interact. energy: -0.004 local terms energy: -156.014066 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -582.274368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.274368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.575847 (E_RNA) where: Base-Base interactions energy: -421.734 where: short stacking energy: -162.814 Base-Backbone interact. energy: -0.045 local terms energy: -160.796714 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -576.148587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.148587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.326026 (E_RNA) where: Base-Base interactions energy: -420.809 where: short stacking energy: -163.549 Base-Backbone interact. energy: -0.008 local terms energy: -155.509119 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -564.388621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.388621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.895651 (E_RNA) where: Base-Base interactions energy: -416.923 where: short stacking energy: -159.696 Base-Backbone interact. energy: -0.001 local terms energy: -147.971989 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -50.027 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: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -550.560766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.560766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.875010 (E_RNA) where: Base-Base interactions energy: -406.130 where: short stacking energy: -151.268 Base-Backbone interact. energy: -0.002 local terms energy: -144.742824 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -48.201 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: 266 Temperature: 1.250000 Total energy: -554.032825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.032825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.552863 (E_RNA) where: Base-Base interactions energy: -409.749 where: short stacking energy: -154.651 Base-Backbone interact. energy: -0.002 local terms energy: -144.801308 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -46.495 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: 9, replica: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -526.801012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.801012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.439450 (E_RNA) where: Base-Base interactions energy: -393.745 where: short stacking energy: -137.350 Base-Backbone interact. energy: -0.003 local terms energy: -133.691154 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -46.849 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -542.725981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.725981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.229915 (E_RNA) where: Base-Base interactions energy: -401.728 where: short stacking energy: -157.608 Base-Backbone interact. energy: -0.000 local terms energy: -141.501428 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -48.810 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: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -596.402068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.402068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.629430 (E_RNA) where: Base-Base interactions energy: -430.965 where: short stacking energy: -164.855 Base-Backbone interact. energy: -0.029 local terms energy: -165.635415 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -51.661 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -590.724486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.724486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.842648 (E_RNA) where: Base-Base interactions energy: -433.104 where: short stacking energy: -162.607 Base-Backbone interact. energy: -0.001 local terms energy: -157.737487 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -50.456 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: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -579.468925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.468925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.758550 (E_RNA) where: Base-Base interactions energy: -416.778 where: short stacking energy: -162.361 Base-Backbone interact. energy: -0.001 local terms energy: -162.979448 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -584.287423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.287423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.496645 (E_RNA) where: Base-Base interactions energy: -427.517 where: short stacking energy: -166.489 Base-Backbone interact. energy: -0.001 local terms energy: -156.978292 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -585.999900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.999900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.319896 (E_RNA) where: Base-Base interactions energy: -427.378 where: short stacking energy: -158.672 Base-Backbone interact. energy: -0.004 local terms energy: -159.002118 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -51.554 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -572.858453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.858453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.162548 (E_RNA) where: Base-Base interactions energy: -415.232 where: short stacking energy: -161.030 Base-Backbone interact. energy: -0.001 local terms energy: -157.929259 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -559.050074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.050074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.469632 (E_RNA) where: Base-Base interactions energy: -401.964 where: short stacking energy: -153.753 Base-Backbone interact. energy: -0.239 local terms energy: -157.265979 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -548.317566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.317566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.647599 (E_RNA) where: Base-Base interactions energy: -406.548 where: short stacking energy: -148.411 Base-Backbone interact. energy: -0.004 local terms energy: -142.095155 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -45.950 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: 9, replica: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -528.140508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.140508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.630682 (E_RNA) where: Base-Base interactions energy: -391.005 where: short stacking energy: -149.488 Base-Backbone interact. energy: -0.128 local terms energy: -137.497023 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -47.685 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: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -536.434504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.434504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.368433 (E_RNA) where: Base-Base interactions energy: -399.275 where: short stacking energy: -148.240 Base-Backbone interact. energy: 1.079 local terms energy: -139.172927 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -51.727 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: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -595.885978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.885978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.056184 (E_RNA) where: Base-Base interactions energy: -432.438 where: short stacking energy: -161.864 Base-Backbone interact. energy: -0.047 local terms energy: -163.570923 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -586.510471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.510471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.705272 (E_RNA) where: Base-Base interactions energy: -427.788 where: short stacking energy: -161.417 Base-Backbone interact. energy: -0.001 local terms energy: -158.916659 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -50.375 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: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -583.911821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.911821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.317190 (E_RNA) where: Base-Base interactions energy: -425.354 where: short stacking energy: -162.043 Base-Backbone interact. energy: -0.000 local terms energy: -158.962938 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -581.240862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.240862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.791136 (E_RNA) where: Base-Base interactions energy: -418.910 where: short stacking energy: -161.750 Base-Backbone interact. energy: -0.001 local terms energy: -162.880120 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -50.029 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: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -556.032735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.032735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.603105 (E_RNA) where: Base-Base interactions energy: -405.365 where: short stacking energy: -148.384 Base-Backbone interact. energy: -0.002 local terms energy: -151.236417 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -45.545 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -566.393492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.393492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.728679 (E_RNA) where: Base-Base interactions energy: -408.107 where: short stacking energy: -148.846 Base-Backbone interact. energy: -0.158 local terms energy: -158.626919 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -553.939381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.939381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.101508 (E_RNA) where: Base-Base interactions energy: -404.798 where: short stacking energy: -151.697 Base-Backbone interact. energy: -0.006 local terms energy: -149.298304 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -568.494950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.494950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.980510 (E_RNA) where: Base-Base interactions energy: -414.080 where: short stacking energy: -154.753 Base-Backbone interact. energy: -0.304 local terms energy: -154.596808 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -546.268211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.268211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.900229 (E_RNA) where: Base-Base interactions energy: -401.493 where: short stacking energy: -154.542 Base-Backbone interact. energy: -0.042 local terms energy: -149.104203 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -51.676 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.739 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -529.350941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.350941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.448363 (E_RNA) where: Base-Base interactions energy: -381.150 where: short stacking energy: -141.900 Base-Backbone interact. energy: -0.001 local terms energy: -149.297525 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -46.786 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: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -591.224349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.224349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.249559 (E_RNA) where: Base-Base interactions energy: -422.062 where: short stacking energy: -160.029 Base-Backbone interact. energy: -0.047 local terms energy: -169.140253 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -51.774 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -599.907917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.907917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.478963 (E_RNA) where: Base-Base interactions energy: -435.448 where: short stacking energy: -168.672 Base-Backbone interact. energy: -0.003 local terms energy: -165.028442 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -587.564102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.564102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.788361 (E_RNA) where: Base-Base interactions energy: -421.035 where: short stacking energy: -155.629 Base-Backbone interact. energy: -0.000 local terms energy: -166.752622 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -33.967 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -48.486 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: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -575.846465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.846465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.924174 (E_RNA) where: Base-Base interactions energy: -413.635 where: short stacking energy: -158.315 Base-Backbone interact. energy: 0.118 local terms energy: -162.407104 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -560.205113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.205113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.624150 (E_RNA) where: Base-Base interactions energy: -417.200 where: short stacking energy: -156.090 Base-Backbone interact. energy: -0.005 local terms energy: -143.419114 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -46.723 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: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -575.864351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.864351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.249766 (E_RNA) where: Base-Base interactions energy: -421.456 where: short stacking energy: -161.674 Base-Backbone interact. energy: -0.123 local terms energy: -154.670911 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -52.017 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -555.735352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.735352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.089552 (E_RNA) where: Base-Base interactions energy: -408.644 where: short stacking energy: -152.427 Base-Backbone interact. energy: -0.009 local terms energy: -148.257311 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -46.976 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -554.049261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.049261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.355611 (E_RNA) where: Base-Base interactions energy: -404.015 where: short stacking energy: -157.556 Base-Backbone interact. energy: -0.006 local terms energy: -150.333699 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -543.793675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.793675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.317270 (E_RNA) where: Base-Base interactions energy: -398.476 where: short stacking energy: -149.696 Base-Backbone interact. energy: -0.094 local terms energy: -145.747476 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -533.538462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.538462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.766995 (E_RNA) where: Base-Base interactions energy: -396.542 where: short stacking energy: -149.995 Base-Backbone interact. energy: -0.003 local terms energy: -137.221722 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -49.100 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: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -601.647203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.647203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.841101 (E_RNA) where: Base-Base interactions energy: -435.842 where: short stacking energy: -165.037 Base-Backbone interact. energy: -0.001 local terms energy: -165.999005 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -50.319 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: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -592.481601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.481601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.625733 (E_RNA) where: Base-Base interactions energy: -429.402 where: short stacking energy: -163.245 Base-Backbone interact. energy: 0.161 local terms energy: -163.384874 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -588.286745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.286745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.468409 (E_RNA) where: Base-Base interactions energy: -435.472 where: short stacking energy: -166.543 Base-Backbone interact. energy: -0.001 local terms energy: -152.994918 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -585.895821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.895821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.996970 (E_RNA) where: Base-Base interactions energy: -430.123 where: short stacking energy: -163.121 Base-Backbone interact. energy: -0.000 local terms energy: -155.873482 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -50.176 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: 5, replica: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -573.676817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.676817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.829316 (E_RNA) where: Base-Base interactions energy: -424.494 where: short stacking energy: -158.450 Base-Backbone interact. energy: -0.001 local terms energy: -149.334292 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -564.758742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.758742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.028943 (E_RNA) where: Base-Base interactions energy: -414.705 where: short stacking energy: -160.413 Base-Backbone interact. energy: -0.002 local terms energy: -150.321172 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -565.637520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.637520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.267129 (E_RNA) where: Base-Base interactions energy: -407.405 where: short stacking energy: -160.090 Base-Backbone interact. energy: -0.008 local terms energy: -158.853663 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -48.983 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: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -549.305122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.305122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.821357 (E_RNA) where: Base-Base interactions energy: -406.599 where: short stacking energy: -156.079 Base-Backbone interact. energy: -0.036 local terms energy: -143.186705 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -536.561627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.561627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.972970 (E_RNA) where: Base-Base interactions energy: -400.240 where: short stacking energy: -153.474 Base-Backbone interact. energy: 0.762 local terms energy: -137.494385 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -46.340 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -535.420934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.420934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.603870 (E_RNA) where: Base-Base interactions energy: -397.971 where: short stacking energy: -143.265 Base-Backbone interact. energy: -0.012 local terms energy: -137.620515 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -50.329 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: 1, replica: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -595.190132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.190132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.635771 (E_RNA) where: Base-Base interactions energy: -429.584 where: short stacking energy: -159.303 Base-Backbone interact. energy: -0.000 local terms energy: -166.051437 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -600.484817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.484817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.608820 (E_RNA) where: Base-Base interactions energy: -442.815 where: short stacking energy: -168.290 Base-Backbone interact. energy: -0.000 local terms energy: -157.793098 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -52.017 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -583.768596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.768596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.084075 (E_RNA) where: Base-Base interactions energy: -432.206 where: short stacking energy: -165.338 Base-Backbone interact. energy: -0.043 local terms energy: -151.834309 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -50.235 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: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -576.403959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.403959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.928447 (E_RNA) where: Base-Base interactions energy: -415.786 where: short stacking energy: -158.998 Base-Backbone interact. energy: -0.001 local terms energy: -161.141030 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -566.288783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.288783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.570932 (E_RNA) where: Base-Base interactions energy: -413.609 where: short stacking energy: -155.793 Base-Backbone interact. energy: -0.002 local terms energy: -152.960009 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -566.430375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.430375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.714899 (E_RNA) where: Base-Base interactions energy: -413.905 where: short stacking energy: -156.049 Base-Backbone interact. energy: -0.150 local terms energy: -152.659670 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -554.436031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.436031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.636751 (E_RNA) where: Base-Base interactions energy: -406.964 where: short stacking energy: -155.898 Base-Backbone interact. energy: -0.001 local terms energy: -147.671843 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -543.846925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.846925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.269406 (E_RNA) where: Base-Base interactions energy: -401.277 where: short stacking energy: -145.240 Base-Backbone interact. energy: -0.002 local terms energy: -142.990742 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -44.487 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -551.794003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.794003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.852167 (E_RNA) where: Base-Base interactions energy: -405.260 where: short stacking energy: -149.967 Base-Backbone interact. energy: -0.001 local terms energy: -146.591039 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -546.307501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.307501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.525526 (E_RNA) where: Base-Base interactions energy: -407.773 where: short stacking energy: -155.559 Base-Backbone interact. energy: -0.578 local terms energy: -138.173982 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -49.922 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: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -605.475280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.475280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.649080 (E_RNA) where: Base-Base interactions energy: -440.119 where: short stacking energy: -169.536 Base-Backbone interact. energy: -0.003 local terms energy: -165.527961 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -591.357700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.357700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.553833 (E_RNA) where: Base-Base interactions energy: -434.968 where: short stacking energy: -167.062 Base-Backbone interact. energy: -0.006 local terms energy: -156.579087 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -50.682 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: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -584.945603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.945603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.124429 (E_RNA) where: Base-Base interactions energy: -420.674 where: short stacking energy: -162.399 Base-Backbone interact. energy: -0.042 local terms energy: -164.408558 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -581.615941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.615941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.693395 (E_RNA) where: Base-Base interactions energy: -424.596 where: short stacking energy: -159.656 Base-Backbone interact. energy: -0.001 local terms energy: -158.411400 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -565.024193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.024193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.148688 (E_RNA) where: Base-Base interactions energy: -413.579 where: short stacking energy: -157.201 Base-Backbone interact. energy: -0.302 local terms energy: -151.267522 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -562.398045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.398045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.668429 (E_RNA) where: Base-Base interactions energy: -415.631 where: short stacking energy: -155.860 Base-Backbone interact. energy: -0.012 local terms energy: -147.026104 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -546.568246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.568246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.822251 (E_RNA) where: Base-Base interactions energy: -408.591 where: short stacking energy: -151.351 Base-Backbone interact. energy: -0.013 local terms energy: -138.894510 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -568.096897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.096897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.462284 (E_RNA) where: Base-Base interactions energy: -409.427 where: short stacking energy: -158.250 Base-Backbone interact. energy: -0.239 local terms energy: -158.796960 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -51.739 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: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -550.910317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.910317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.439302 (E_RNA) where: Base-Base interactions energy: -403.597 where: short stacking energy: -150.733 Base-Backbone interact. energy: -0.070 local terms energy: -147.772442 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -46.193 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -535.898280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.898280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.216108 (E_RNA) where: Base-Base interactions energy: -393.159 where: short stacking energy: -144.466 Base-Backbone interact. energy: -0.001 local terms energy: -143.056622 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -48.888 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: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -597.402548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.402548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.803742 (E_RNA) where: Base-Base interactions energy: -427.836 where: short stacking energy: -161.780 Base-Backbone interact. energy: 0.696 local terms energy: -170.663816 where: bonds (distance) C4'-P energy: -33.056 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -52.194 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: 2, replica: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -588.749406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.749406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.907799 (E_RNA) where: Base-Base interactions energy: -428.030 where: short stacking energy: -162.254 Base-Backbone interact. energy: -0.272 local terms energy: -160.606344 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -50.169 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: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -583.482408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.482408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.412367 (E_RNA) where: Base-Base interactions energy: -420.405 where: short stacking energy: -165.664 Base-Backbone interact. energy: -0.000 local terms energy: -164.007383 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -52.784 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: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -572.244143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.244143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.634582 (E_RNA) where: Base-Base interactions energy: -421.396 where: short stacking energy: -164.500 Base-Backbone interact. energy: -0.002 local terms energy: -151.236753 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -570.332130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.332130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.025183 (E_RNA) where: Base-Base interactions energy: -418.277 where: short stacking energy: -159.501 Base-Backbone interact. energy: -0.003 local terms energy: -152.745282 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -48.571 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: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -560.347929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.347929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.712240 (E_RNA) where: Base-Base interactions energy: -409.797 where: short stacking energy: -152.625 Base-Backbone interact. energy: -0.002 local terms energy: -150.913967 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -543.287394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.287394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.590292 (E_RNA) where: Base-Base interactions energy: -402.087 where: short stacking energy: -153.588 Base-Backbone interact. energy: -0.005 local terms energy: -141.965574 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -548.782983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.782983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.122866 (E_RNA) where: Base-Base interactions energy: -408.060 where: short stacking energy: -156.557 Base-Backbone interact. energy: -0.577 local terms energy: -140.486717 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -552.868154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.868154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.965180 (E_RNA) where: Base-Base interactions energy: -412.528 where: short stacking energy: -159.587 Base-Backbone interact. energy: -0.001 local terms energy: -140.436081 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -48.846 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: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -536.928752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.928752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.191294 (E_RNA) where: Base-Base interactions energy: -391.434 where: short stacking energy: -144.738 Base-Backbone interact. energy: -0.001 local terms energy: -145.756992 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -47.421 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: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -604.259468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.259468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.580098 (E_RNA) where: Base-Base interactions energy: -433.344 where: short stacking energy: -164.665 Base-Backbone interact. energy: -0.008 local terms energy: -171.228028 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -52.527 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -590.016337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.016337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.153097 (E_RNA) where: Base-Base interactions energy: -420.664 where: short stacking energy: -156.812 Base-Backbone interact. energy: -0.000 local terms energy: -169.489081 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -590.714410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.714410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.806626 (E_RNA) where: Base-Base interactions energy: -426.943 where: short stacking energy: -165.098 Base-Backbone interact. energy: -0.007 local terms energy: -163.856573 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -572.608298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.608298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.134547 (E_RNA) where: Base-Base interactions energy: -416.305 where: short stacking energy: -163.005 Base-Backbone interact. energy: -0.006 local terms energy: -156.823015 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -562.904360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.904360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.196336 (E_RNA) where: Base-Base interactions energy: -404.989 where: short stacking energy: -153.072 Base-Backbone interact. energy: -0.001 local terms energy: -158.206556 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -47.548 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: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -563.420945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.420945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.570678 (E_RNA) where: Base-Base interactions energy: -411.226 where: short stacking energy: -155.383 Base-Backbone interact. energy: -0.000 local terms energy: -152.344362 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -52.462 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -567.930598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.930598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.157378 (E_RNA) where: Base-Base interactions energy: -413.690 where: short stacking energy: -158.161 Base-Backbone interact. energy: -0.010 local terms energy: -154.457300 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -550.236238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.236238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.630668 (E_RNA) where: Base-Base interactions energy: -421.515 where: short stacking energy: -166.544 Base-Backbone interact. energy: -0.001 local terms energy: -129.114191 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -45.160 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -566.261050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.261050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.617339 (E_RNA) where: Base-Base interactions energy: -409.634 where: short stacking energy: -157.294 Base-Backbone interact. energy: -0.001 local terms energy: -156.981852 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -543.512346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.512346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.983515 (E_RNA) where: Base-Base interactions energy: -396.606 where: short stacking energy: -152.945 Base-Backbone interact. energy: -0.002 local terms energy: -147.375792 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -597.890758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.890758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.092262 (E_RNA) where: Base-Base interactions energy: -430.527 where: short stacking energy: -162.108 Base-Backbone interact. energy: -0.002 local terms energy: -167.563831 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -32.568 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -590.194397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.194397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.262976 (E_RNA) where: Base-Base interactions energy: -427.060 where: short stacking energy: -159.670 Base-Backbone interact. energy: -0.001 local terms energy: -163.335701 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -596.931655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.931655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.037793 (E_RNA) where: Base-Base interactions energy: -435.920 where: short stacking energy: -166.602 Base-Backbone interact. energy: -0.002 local terms energy: -161.589621 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -578.690666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.690666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.731251 (E_RNA) where: Base-Base interactions energy: -436.199 where: short stacking energy: -162.912 Base-Backbone interact. energy: -0.042 local terms energy: -142.489963 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -49.369 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: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -569.431750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.431750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.694184 (E_RNA) where: Base-Base interactions energy: -413.131 where: short stacking energy: -156.916 Base-Backbone interact. energy: -0.008 local terms energy: -156.554609 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -571.841864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.841864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.293328 (E_RNA) where: Base-Base interactions energy: -416.376 where: short stacking energy: -157.652 Base-Backbone interact. energy: -0.167 local terms energy: -155.750627 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -564.215405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.215405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.430011 (E_RNA) where: Base-Base interactions energy: -414.060 where: short stacking energy: -156.211 Base-Backbone interact. energy: -0.011 local terms energy: -150.359241 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -52.332 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: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -554.548238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.548238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.107627 (E_RNA) where: Base-Base interactions energy: -425.183 where: short stacking energy: -167.211 Base-Backbone interact. energy: -0.283 local terms energy: -129.641226 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -15.788 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -539.259665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.259665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.668052 (E_RNA) where: Base-Base interactions energy: -391.739 where: short stacking energy: -140.342 Base-Backbone interact. energy: -0.003 local terms energy: -148.023047 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -540.584366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.584366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.946763 (E_RNA) where: Base-Base interactions energy: -396.223 where: short stacking energy: -148.846 Base-Backbone interact. energy: -0.002 local terms energy: -144.722300 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -49.260 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: 1, replica: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -599.268134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.268134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.524224 (E_RNA) where: Base-Base interactions energy: -428.868 where: short stacking energy: -163.497 Base-Backbone interact. energy: -0.001 local terms energy: -170.655363 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -51.965 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: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -593.708303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.708303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.999711 (E_RNA) where: Base-Base interactions energy: -429.715 where: short stacking energy: -162.113 Base-Backbone interact. energy: -0.001 local terms energy: -164.283976 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -51.453 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: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -583.495914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.495914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.731912 (E_RNA) where: Base-Base interactions energy: -424.340 where: short stacking energy: -157.309 Base-Backbone interact. energy: -0.097 local terms energy: -159.295205 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -584.405878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.405878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.714503 (E_RNA) where: Base-Base interactions energy: -424.772 where: short stacking energy: -162.629 Base-Backbone interact. energy: -0.001 local terms energy: -159.942161 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -564.927845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.927845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.172664 (E_RNA) where: Base-Base interactions energy: -404.482 where: short stacking energy: -155.300 Base-Backbone interact. energy: -0.002 local terms energy: -160.688927 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -564.634760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.634760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.779179 (E_RNA) where: Base-Base interactions energy: -409.814 where: short stacking energy: -155.606 Base-Backbone interact. energy: -0.068 local terms energy: -154.896778 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -49.733 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: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -567.330496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.330496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.457308 (E_RNA) where: Base-Base interactions energy: -414.427 where: short stacking energy: -157.487 Base-Backbone interact. energy: -0.001 local terms energy: -153.028789 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -549.330930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.330930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.981405 (E_RNA) where: Base-Base interactions energy: -392.797 where: short stacking energy: -147.671 Base-Backbone interact. energy: -0.000 local terms energy: -157.183710 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -48.038 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: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -542.545451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.545451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.674274 (E_RNA) where: Base-Base interactions energy: -399.333 where: short stacking energy: -153.542 Base-Backbone interact. energy: -0.005 local terms energy: -143.336932 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -51.552 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: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -529.411111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.411111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.917020 (E_RNA) where: Base-Base interactions energy: -390.583 where: short stacking energy: -140.600 Base-Backbone interact. energy: -0.003 local terms energy: -139.331032 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -46.796 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: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -602.181408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.181408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.497834 (E_RNA) where: Base-Base interactions energy: -434.749 where: short stacking energy: -165.168 Base-Backbone interact. energy: -0.000 local terms energy: -167.748667 where: bonds (distance) C4'-P energy: -32.668 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -52.065 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: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -591.498324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.498324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.656662 (E_RNA) where: Base-Base interactions energy: -426.906 where: short stacking energy: -162.979 Base-Backbone interact. energy: -0.001 local terms energy: -164.749862 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -571.000833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.000833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.202580 (E_RNA) where: Base-Base interactions energy: -415.944 where: short stacking energy: -158.701 Base-Backbone interact. energy: -0.003 local terms energy: -155.256295 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -580.048556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.048556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.088424 (E_RNA) where: Base-Base interactions energy: -421.128 where: short stacking energy: -157.243 Base-Backbone interact. energy: -0.003 local terms energy: -158.957775 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -568.361447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.361447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.668281 (E_RNA) where: Base-Base interactions energy: -406.583 where: short stacking energy: -155.285 Base-Backbone interact. energy: -0.005 local terms energy: -162.080294 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -47.423 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: 277 Temperature: 1.150000 Total energy: -566.470334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.470334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.749324 (E_RNA) where: Base-Base interactions energy: -414.637 where: short stacking energy: -153.471 Base-Backbone interact. energy: -0.001 local terms energy: -152.112122 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -47.231 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: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -563.465162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.465162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.758959 (E_RNA) where: Base-Base interactions energy: -417.854 where: short stacking energy: -155.450 Base-Backbone interact. energy: -0.002 local terms energy: -145.902363 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -47.988 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: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -552.078903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.078903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.168572 (E_RNA) where: Base-Base interactions energy: -408.893 where: short stacking energy: -151.307 Base-Backbone interact. energy: -0.001 local terms energy: -143.274088 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -47.570 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: 9, replica: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -552.003381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.003381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.546875 (E_RNA) where: Base-Base interactions energy: -402.794 where: short stacking energy: -149.165 Base-Backbone interact. energy: -0.006 local terms energy: -149.746605 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -50.025 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: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -524.511293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.511293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.306614 (E_RNA) where: Base-Base interactions energy: -399.225 where: short stacking energy: -146.867 Base-Backbone interact. energy: -0.245 local terms energy: -125.837553 where: bonds (distance) C4'-P energy: -10.749 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -600.634432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.634432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.690141 (E_RNA) where: Base-Base interactions energy: -432.890 where: short stacking energy: -163.141 Base-Backbone interact. energy: -0.000 local terms energy: -167.800243 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -590.261209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.261209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.318326 (E_RNA) where: Base-Base interactions energy: -431.087 where: short stacking energy: -164.075 Base-Backbone interact. energy: -0.002 local terms energy: -159.229141 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -595.842190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.842190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.102516 (E_RNA) where: Base-Base interactions energy: -431.107 where: short stacking energy: -164.277 Base-Backbone interact. energy: -0.576 local terms energy: -164.419768 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -567.685207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.685207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.861955 (E_RNA) where: Base-Base interactions energy: -408.741 where: short stacking energy: -150.303 Base-Backbone interact. energy: -0.003 local terms energy: -159.188663 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -568.824663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.824663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.160443 (E_RNA) where: Base-Base interactions energy: -413.638 where: short stacking energy: -162.100 Base-Backbone interact. energy: -0.168 local terms energy: -155.354600 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -547.237330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.237330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.684190 (E_RNA) where: Base-Base interactions energy: -397.491 where: short stacking energy: -141.432 Base-Backbone interact. energy: -0.023 local terms energy: -150.170008 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -47.973 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: 8 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -553.901864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.901864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.386088 (E_RNA) where: Base-Base interactions energy: -403.322 where: short stacking energy: -158.456 Base-Backbone interact. energy: -0.002 local terms energy: -151.061977 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -554.357208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.357208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.810659 (E_RNA) where: Base-Base interactions energy: -414.209 where: short stacking energy: -159.650 Base-Backbone interact. energy: -0.000 local terms energy: -141.601726 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -552.070877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.070877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.261666 (E_RNA) where: Base-Base interactions energy: -408.321 where: short stacking energy: -156.313 Base-Backbone interact. energy: -0.001 local terms energy: -145.292728 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.354 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -532.398639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.398639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.428172 (E_RNA) where: Base-Base interactions energy: -396.363 where: short stacking energy: -151.054 Base-Backbone interact. energy: -0.022 local terms energy: -136.048584 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -604.275649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.275649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.472054 (E_RNA) where: Base-Base interactions energy: -436.769 where: short stacking energy: -166.345 Base-Backbone interact. energy: -0.002 local terms energy: -167.701851 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -30.467 tors. eta vs tors. theta energy: -52.000 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: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -591.220251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.220251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.451133 (E_RNA) where: Base-Base interactions energy: -430.680 where: short stacking energy: -162.769 Base-Backbone interact. energy: -0.000 local terms energy: -160.771089 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -50.275 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: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -579.671889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.671889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.899534 (E_RNA) where: Base-Base interactions energy: -421.015 where: short stacking energy: -164.603 Base-Backbone interact. energy: -0.292 local terms energy: -158.593046 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -49.310 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: 279 Temperature: 1.050000 Total energy: -574.175446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.175446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.498991 (E_RNA) where: Base-Base interactions energy: -424.485 where: short stacking energy: -158.350 Base-Backbone interact. energy: -0.004 local terms energy: -150.009657 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -47.328 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: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -581.533638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.533638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.842647 (E_RNA) where: Base-Base interactions energy: -420.997 where: short stacking energy: -161.810 Base-Backbone interact. energy: -0.197 local terms energy: -160.648326 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -561.588860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.588860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.781237 (E_RNA) where: Base-Base interactions energy: -409.674 where: short stacking energy: -152.285 Base-Backbone interact. energy: -0.001 local terms energy: -152.106433 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -48.714 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: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -541.613817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.613817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.095902 (E_RNA) where: Base-Base interactions energy: -404.352 where: short stacking energy: -155.469 Base-Backbone interact. energy: -0.298 local terms energy: -137.446357 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -550.230555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.230555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.981427 (E_RNA) where: Base-Base interactions energy: -401.244 where: short stacking energy: -158.717 Base-Backbone interact. energy: -0.000 local terms energy: -150.948779 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -538.116347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.116347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.505522 (E_RNA) where: Base-Base interactions energy: -395.127 where: short stacking energy: -156.536 Base-Backbone interact. energy: -0.001 local terms energy: -143.378317 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -48.590 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: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -526.774443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.774443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.494215 (E_RNA) where: Base-Base interactions energy: -392.417 where: short stacking energy: -146.696 Base-Backbone interact. energy: -0.012 local terms energy: -135.064685 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -50.238 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: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -596.581724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.581724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.653700 (E_RNA) where: Base-Base interactions energy: -433.969 where: short stacking energy: -164.505 Base-Backbone interact. energy: -0.001 local terms energy: -162.683930 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -52.626 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -599.940782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.940782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.180842 (E_RNA) where: Base-Base interactions energy: -430.670 where: short stacking energy: -163.961 Base-Backbone interact. energy: -0.002 local terms energy: -169.508816 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -51.158 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: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -590.706414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.706414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.979681 (E_RNA) where: Base-Base interactions energy: -434.219 where: short stacking energy: -166.780 Base-Backbone interact. energy: -0.001 local terms energy: -157.245956 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -572.489897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.489897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.835281 (E_RNA) where: Base-Base interactions energy: -428.000 where: short stacking energy: -162.873 Base-Backbone interact. energy: -0.003 local terms energy: -144.832821 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -50.360 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: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -574.452028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.452028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.169497 (E_RNA) where: Base-Base interactions energy: -419.383 where: short stacking energy: -161.379 Base-Backbone interact. energy: -0.000 local terms energy: -155.786176 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -581.308826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.308826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.955651 (E_RNA) where: Base-Base interactions energy: -422.713 where: short stacking energy: -164.611 Base-Backbone interact. energy: -0.001 local terms energy: -159.242582 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -50.416 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: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -559.240365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.240365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.581906 (E_RNA) where: Base-Base interactions energy: -408.564 where: short stacking energy: -155.406 Base-Backbone interact. energy: -0.004 local terms energy: -151.013806 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -50.186 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: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -528.751483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.751483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.427419 (E_RNA) where: Base-Base interactions energy: -388.905 where: short stacking energy: -142.977 Base-Backbone interact. energy: -0.033 local terms energy: -140.488927 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -46.073 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: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -524.174511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.174511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.785110 (E_RNA) where: Base-Base interactions energy: -397.095 where: short stacking energy: -145.609 Base-Backbone interact. energy: -0.213 local terms energy: -127.477285 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -43.469 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -545.204513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.204513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.806087 (E_RNA) where: Base-Base interactions energy: -400.121 where: short stacking energy: -151.309 Base-Backbone interact. energy: -0.002 local terms energy: -145.682605 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -602.852303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.852303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.876035 (E_RNA) where: Base-Base interactions energy: -435.489 where: short stacking energy: -166.617 Base-Backbone interact. energy: -0.001 local terms energy: -167.386279 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -596.797548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.797548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.985585 (E_RNA) where: Base-Base interactions energy: -431.065 where: short stacking energy: -164.880 Base-Backbone interact. energy: -0.003 local terms energy: -165.917539 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -50.472 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: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -590.890113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.890113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.032839 (E_RNA) where: Base-Base interactions energy: -425.831 where: short stacking energy: -164.325 Base-Backbone interact. energy: -0.001 local terms energy: -165.200919 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -581.740581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.740581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.904171 (E_RNA) where: Base-Base interactions energy: -425.372 where: short stacking energy: -166.723 Base-Backbone interact. energy: -0.001 local terms energy: -156.530929 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -561.609138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.609138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.355766 (E_RNA) where: Base-Base interactions energy: -416.116 where: short stacking energy: -159.290 Base-Backbone interact. energy: -0.126 local terms energy: -146.113637 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -569.051488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.051488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.169629 (E_RNA) where: Base-Base interactions energy: -420.185 where: short stacking energy: -158.737 Base-Backbone interact. energy: -0.001 local terms energy: -148.983537 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -49.051 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: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -555.082203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.082203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.465041 (E_RNA) where: Base-Base interactions energy: -407.213 where: short stacking energy: -153.070 Base-Backbone interact. energy: 0.032 local terms energy: -148.818272 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -549.253811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.253811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.870017 (E_RNA) where: Base-Base interactions energy: -403.322 where: short stacking energy: -145.267 Base-Backbone interact. energy: -0.001 local terms energy: -146.546452 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -47.540 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: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -518.456371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.456371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.881810 (E_RNA) where: Base-Base interactions energy: -393.156 where: short stacking energy: -142.407 Base-Backbone interact. energy: -0.001 local terms energy: -125.724076 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -44.238 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: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -546.557318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.557318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.754506 (E_RNA) where: Base-Base interactions energy: -395.815 where: short stacking energy: -148.049 Base-Backbone interact. energy: -0.014 local terms energy: -150.925203 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -50.142 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: 1, replica: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -600.098409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.098409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.111882 (E_RNA) where: Base-Base interactions energy: -433.373 where: short stacking energy: -169.318 Base-Backbone interact. energy: -0.005 local terms energy: -166.733874 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -596.888205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.888205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.299087 (E_RNA) where: Base-Base interactions energy: -423.255 where: short stacking energy: -161.489 Base-Backbone interact. energy: -0.001 local terms energy: -174.043129 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -584.137890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.137890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.440087 (E_RNA) where: Base-Base interactions energy: -430.915 where: short stacking energy: -166.520 Base-Backbone interact. energy: -0.001 local terms energy: -153.826718 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.302 (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: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -578.993010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.993010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.263492 (E_RNA) where: Base-Base interactions energy: -421.311 where: short stacking energy: -159.873 Base-Backbone interact. energy: -0.247 local terms energy: -157.705958 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -48.773 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: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -558.335204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.335204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.491798 (E_RNA) where: Base-Base interactions energy: -411.142 where: short stacking energy: -154.872 Base-Backbone interact. energy: -0.001 local terms energy: -148.713435 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -563.233772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.233772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.378788 (E_RNA) where: Base-Base interactions energy: -410.023 where: short stacking energy: -155.449 Base-Backbone interact. energy: -0.002 local terms energy: -153.354326 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -544.758448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.758448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.043750 (E_RNA) where: Base-Base interactions energy: -395.409 where: short stacking energy: -153.060 Base-Backbone interact. energy: -0.005 local terms energy: -149.629645 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -48.755 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: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -558.710982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.710982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.294085 (E_RNA) where: Base-Base interactions energy: -406.462 where: short stacking energy: -155.730 Base-Backbone interact. energy: -0.002 local terms energy: -155.562974 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.732 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -543.712721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.712721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.343832 (E_RNA) where: Base-Base interactions energy: -393.937 where: short stacking energy: -151.322 Base-Backbone interact. energy: -0.002 local terms energy: -150.405217 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -49.961 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: 10, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -527.412916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.412916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.871094 (E_RNA) where: Base-Base interactions energy: -391.516 where: short stacking energy: -142.650 Base-Backbone interact. energy: -0.328 local terms energy: -136.027128 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -48.549 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: 1, replica: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -594.573639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.573639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.687630 (E_RNA) where: Base-Base interactions energy: -428.022 where: short stacking energy: -164.705 Base-Backbone interact. energy: -0.011 local terms energy: -166.653912 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -594.528958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.528958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.908790 (E_RNA) where: Base-Base interactions energy: -432.872 where: short stacking energy: -165.323 Base-Backbone interact. energy: -0.002 local terms energy: -162.656104 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -51.460 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -592.610496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.610496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.884720 (E_RNA) where: Base-Base interactions energy: -422.684 where: short stacking energy: -162.925 Base-Backbone interact. energy: -0.175 local terms energy: -170.025678 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -36.209 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -52.867 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: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -573.426332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.426332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.580746 (E_RNA) where: Base-Base interactions energy: -428.635 where: short stacking energy: -165.638 Base-Backbone interact. energy: -0.053 local terms energy: -144.932050 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -583.467045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.467045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.605528 (E_RNA) where: Base-Base interactions energy: -418.157 where: short stacking energy: -160.573 Base-Backbone interact. energy: -0.291 local terms energy: -165.157795 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -52.267 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: 6 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -556.797940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.797940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.112438 (E_RNA) where: Base-Base interactions energy: -414.163 where: short stacking energy: -151.743 Base-Backbone interact. energy: -0.004 local terms energy: -142.946090 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -560.604282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.604282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.879280 (E_RNA) where: Base-Base interactions energy: -402.303 where: short stacking energy: -150.938 Base-Backbone interact. energy: -0.002 local terms energy: -158.574268 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -559.742938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.742938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.081937 (E_RNA) where: Base-Base interactions energy: -407.620 where: short stacking energy: -153.457 Base-Backbone interact. energy: -0.158 local terms energy: -153.776942 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.473 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -545.173193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.173193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.554047 (E_RNA) where: Base-Base interactions energy: -394.413 where: short stacking energy: -147.139 Base-Backbone interact. energy: -0.157 local terms energy: -150.983745 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -51.398 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: 10, replica: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -532.012186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.012186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.563048 (E_RNA) where: Base-Base interactions energy: -389.543 where: short stacking energy: -146.893 Base-Backbone interact. energy: -0.000 local terms energy: -143.020008 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -50.544 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: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -596.672999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.672999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.932795 (E_RNA) where: Base-Base interactions energy: -436.758 where: short stacking energy: -164.768 Base-Backbone interact. energy: -0.001 local terms energy: -160.173859 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -37.690 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -591.395521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.395521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.715825 (E_RNA) where: Base-Base interactions energy: -427.918 where: short stacking energy: -162.909 Base-Backbone interact. energy: -0.003 local terms energy: -163.795096 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -588.694772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.694772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.888936 (E_RNA) where: Base-Base interactions energy: -427.650 where: short stacking energy: -164.813 Base-Backbone interact. energy: -0.001 local terms energy: -161.237498 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -49.717 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: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -571.892955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.892955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.130049 (E_RNA) where: Base-Base interactions energy: -420.800 where: short stacking energy: -160.454 Base-Backbone interact. energy: -0.001 local terms energy: -151.329374 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -574.425902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.425902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.620074 (E_RNA) where: Base-Base interactions energy: -416.116 where: short stacking energy: -157.304 Base-Backbone interact. energy: -0.279 local terms energy: -158.224640 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -568.104386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.104386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.589319 (E_RNA) where: Base-Base interactions energy: -411.948 where: short stacking energy: -154.141 Base-Backbone interact. energy: -0.000 local terms energy: -156.641019 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -562.682670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.682670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.972723 (E_RNA) where: Base-Base interactions energy: -417.216 where: short stacking energy: -157.622 Base-Backbone interact. energy: -0.004 local terms energy: -145.753397 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -51.156 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: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -541.289554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.289554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.894323 (E_RNA) where: Base-Base interactions energy: -404.167 where: short stacking energy: -153.490 Base-Backbone interact. energy: -0.630 local terms energy: -137.096825 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -540.697906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.697906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.204171 (E_RNA) where: Base-Base interactions energy: -406.323 where: short stacking energy: -152.274 Base-Backbone interact. energy: -0.419 local terms energy: -134.462314 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -46.851 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: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -534.138601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.138601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.552380 (E_RNA) where: Base-Base interactions energy: -384.791 where: short stacking energy: -139.712 Base-Backbone interact. energy: 0.366 local terms energy: -150.127153 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -593.329848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.329848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.580849 (E_RNA) where: Base-Base interactions energy: -427.809 where: short stacking energy: -163.655 Base-Backbone interact. energy: -0.001 local terms energy: -165.770843 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -52.010 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: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -601.956711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.956711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.067617 (E_RNA) where: Base-Base interactions energy: -432.720 where: short stacking energy: -166.334 Base-Backbone interact. energy: -0.123 local terms energy: -169.224507 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -587.623709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.623709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.789035 (E_RNA) where: Base-Base interactions energy: -429.167 where: short stacking energy: -166.449 Base-Backbone interact. energy: -0.001 local terms energy: -158.620786 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -49.426 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: 4, replica: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -582.097007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.097007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.190919 (E_RNA) where: Base-Base interactions energy: -426.221 where: short stacking energy: -164.196 Base-Backbone interact. energy: -0.000 local terms energy: -155.969632 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -568.477923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.477923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.715380 (E_RNA) where: Base-Base interactions energy: -418.237 where: short stacking energy: -158.705 Base-Backbone interact. energy: -0.006 local terms energy: -150.472726 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -572.508716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.508716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.775836 (E_RNA) where: Base-Base interactions energy: -408.587 where: short stacking energy: -158.232 Base-Backbone interact. energy: -0.004 local terms energy: -164.184503 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -555.119724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.119724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.521792 (E_RNA) where: Base-Base interactions energy: -407.877 where: short stacking energy: -152.607 Base-Backbone interact. energy: -0.280 local terms energy: -147.365258 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -533.087497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.087497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.451719 (E_RNA) where: Base-Base interactions energy: -393.922 where: short stacking energy: -148.954 Base-Backbone interact. energy: -0.002 local terms energy: -139.528108 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -528.573029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.573029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.119743 (E_RNA) where: Base-Base interactions energy: -389.747 where: short stacking energy: -149.626 Base-Backbone interact. energy: -0.014 local terms energy: -139.358407 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -530.307792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.307792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.682571 (E_RNA) where: Base-Base interactions energy: -394.279 where: short stacking energy: -147.959 Base-Backbone interact. energy: -0.051 local terms energy: -136.353276 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -46.981 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -597.863908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.863908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.195340 (E_RNA) where: Base-Base interactions energy: -435.026 where: short stacking energy: -169.647 Base-Backbone interact. energy: -0.043 local terms energy: -163.126356 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -50.891 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: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -588.916551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.916551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.111553 (E_RNA) where: Base-Base interactions energy: -420.998 where: short stacking energy: -164.049 Base-Backbone interact. energy: -0.286 local terms energy: -167.827875 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -50.281 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: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -581.639953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.639953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.851146 (E_RNA) where: Base-Base interactions energy: -425.116 where: short stacking energy: -165.375 Base-Backbone interact. energy: -0.519 local terms energy: -156.215901 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -48.832 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: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -574.299602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.299602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.668714 (E_RNA) where: Base-Base interactions energy: -418.806 where: short stacking energy: -158.100 Base-Backbone interact. energy: -0.000 local terms energy: -155.862090 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -47.803 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: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -568.384803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.384803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.602261 (E_RNA) where: Base-Base interactions energy: -418.610 where: short stacking energy: -157.652 Base-Backbone interact. energy: -0.001 local terms energy: -149.991456 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -570.725665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.725665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.890243 (E_RNA) where: Base-Base interactions energy: -423.674 where: short stacking energy: -161.817 Base-Backbone interact. energy: -0.001 local terms energy: -147.520299 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -551.493180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.493180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.844666 (E_RNA) where: Base-Base interactions energy: -402.191 where: short stacking energy: -150.419 Base-Backbone interact. energy: -0.011 local terms energy: -149.642757 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -50.108 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: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -546.041068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.041068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.348984 (E_RNA) where: Base-Base interactions energy: -393.872 where: short stacking energy: -144.045 Base-Backbone interact. energy: 0.866 local terms energy: -153.343202 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -542.944191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.944191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.225465 (E_RNA) where: Base-Base interactions energy: -393.243 where: short stacking energy: -149.249 Base-Backbone interact. energy: -0.043 local terms energy: -149.939762 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -49.628 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: 10, replica: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -523.464117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.464117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.697480 (E_RNA) where: Base-Base interactions energy: -384.864 where: short stacking energy: -140.225 Base-Backbone interact. energy: -0.024 local terms energy: -138.809094 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -47.280 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: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -600.234157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.234157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.452293 (E_RNA) where: Base-Base interactions energy: -435.776 where: short stacking energy: -168.294 Base-Backbone interact. energy: -0.001 local terms energy: -164.675495 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -589.395808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.395808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.784287 (E_RNA) where: Base-Base interactions energy: -431.443 where: short stacking energy: -167.519 Base-Backbone interact. energy: -0.002 local terms energy: -158.339630 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -47.609 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: 3, replica: 1 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -581.784340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.784340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.084899 (E_RNA) where: Base-Base interactions energy: -412.814 where: short stacking energy: -154.416 Base-Backbone interact. energy: -0.001 local terms energy: -169.270672 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -49.445 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: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -577.591486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.591486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.602108 (E_RNA) where: Base-Base interactions energy: -417.258 where: short stacking energy: -152.113 Base-Backbone interact. energy: -0.003 local terms energy: -160.341443 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -33.679 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -558.867553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.867553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.047063 (E_RNA) where: Base-Base interactions energy: -409.958 where: short stacking energy: -154.314 Base-Backbone interact. energy: -0.044 local terms energy: -149.045275 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -46.746 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -563.390159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.390159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.025515 (E_RNA) where: Base-Base interactions energy: -407.770 where: short stacking energy: -151.981 Base-Backbone interact. energy: -0.001 local terms energy: -156.254707 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -559.036026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.036026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.189687 (E_RNA) where: Base-Base interactions energy: -411.025 where: short stacking energy: -158.480 Base-Backbone interact. energy: -0.066 local terms energy: -148.099253 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -552.369083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.369083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.848671 (E_RNA) where: Base-Base interactions energy: -411.103 where: short stacking energy: -156.613 Base-Backbone interact. energy: -0.002 local terms energy: -141.743849 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -551.933957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.933957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.053451 (E_RNA) where: Base-Base interactions energy: -401.466 where: short stacking energy: -150.487 Base-Backbone interact. energy: -0.160 local terms energy: -150.427478 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -46.456 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -523.628469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.628469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.146919 (E_RNA) where: Base-Base interactions energy: -398.210 where: short stacking energy: -150.054 Base-Backbone interact. energy: -0.003 local terms energy: -125.934360 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -597.247187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.247187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.409842 (E_RNA) where: Base-Base interactions energy: -434.347 where: short stacking energy: -166.192 Base-Backbone interact. energy: -0.001 local terms energy: -163.062527 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -52.790 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -591.131892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.131892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.216780 (E_RNA) where: Base-Base interactions energy: -430.417 where: short stacking energy: -159.938 Base-Backbone interact. energy: -0.002 local terms energy: -160.797628 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -50.522 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: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -584.398478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.398478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.746124 (E_RNA) where: Base-Base interactions energy: -422.127 where: short stacking energy: -158.158 Base-Backbone interact. energy: -0.560 local terms energy: -162.058788 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -578.724160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.724160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.995971 (E_RNA) where: Base-Base interactions energy: -421.912 where: short stacking energy: -158.268 Base-Backbone interact. energy: -0.001 local terms energy: -157.082919 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -561.932618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.932618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.766425 (E_RNA) where: Base-Base interactions energy: -410.622 where: short stacking energy: -156.497 Base-Backbone interact. energy: -0.019 local terms energy: -152.375817 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -557.270813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.270813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.327680 (E_RNA) where: Base-Base interactions energy: -416.789 where: short stacking energy: -157.394 Base-Backbone interact. energy: -0.005 local terms energy: -140.534017 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -563.427082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.427082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.990390 (E_RNA) where: Base-Base interactions energy: -418.674 where: short stacking energy: -162.709 Base-Backbone interact. energy: -0.001 local terms energy: -145.314909 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -548.798237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.798237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.199020 (E_RNA) where: Base-Base interactions energy: -404.583 where: short stacking energy: -148.830 Base-Backbone interact. energy: -0.007 local terms energy: -144.608624 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -48.983 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: 9, replica: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -534.782687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.782687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.395207 (E_RNA) where: Base-Base interactions energy: -394.432 where: short stacking energy: -143.535 Base-Backbone interact. energy: 0.036 local terms energy: -140.998990 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -513.068920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.068920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.601465 (E_RNA) where: Base-Base interactions energy: -377.396 where: short stacking energy: -140.798 Base-Backbone interact. energy: -0.017 local terms energy: -136.188311 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -46.821 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: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -599.035119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.035119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.459224 (E_RNA) where: Base-Base interactions energy: -443.325 where: short stacking energy: -172.812 Base-Backbone interact. energy: -0.001 local terms energy: -156.133803 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -591.870715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.870715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.541590 (E_RNA) where: Base-Base interactions energy: -429.183 where: short stacking energy: -164.126 Base-Backbone interact. energy: -0.004 local terms energy: -163.355024 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -48.771 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: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -586.485947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.485947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.709261 (E_RNA) where: Base-Base interactions energy: -425.911 where: short stacking energy: -160.744 Base-Backbone interact. energy: -0.003 local terms energy: -160.795472 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -49.638 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: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -576.611713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.611713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.023298 (E_RNA) where: Base-Base interactions energy: -419.083 where: short stacking energy: -157.163 Base-Backbone interact. energy: -0.003 local terms energy: -157.937441 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -571.012203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.012203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.370645 (E_RNA) where: Base-Base interactions energy: -417.087 where: short stacking energy: -155.103 Base-Backbone interact. energy: -0.006 local terms energy: -154.277780 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -559.495450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.495450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.720495 (E_RNA) where: Base-Base interactions energy: -415.510 where: short stacking energy: -154.271 Base-Backbone interact. energy: -0.007 local terms energy: -144.203267 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -552.337267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.337267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.216683 (E_RNA) where: Base-Base interactions energy: -404.954 where: short stacking energy: -153.630 Base-Backbone interact. energy: -0.002 local terms energy: -148.260229 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -45.846 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: 8, replica: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -543.797341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.797341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.195566 (E_RNA) where: Base-Base interactions energy: -394.703 where: short stacking energy: -149.668 Base-Backbone interact. energy: -0.001 local terms energy: -149.492327 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -544.132873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.132873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.686097 (E_RNA) where: Base-Base interactions energy: -394.815 where: short stacking energy: -144.803 Base-Backbone interact. energy: -0.022 local terms energy: -149.849186 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -46.900 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: 10, replica: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -535.412593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.412593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.725154 (E_RNA) where: Base-Base interactions energy: -394.259 where: short stacking energy: -149.416 Base-Backbone interact. energy: -0.036 local terms energy: -141.430962 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -48.045 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: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -605.656652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.656652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.816102 (E_RNA) where: Base-Base interactions energy: -434.952 where: short stacking energy: -166.231 Base-Backbone interact. energy: -0.125 local terms energy: -170.738395 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -595.560865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.560865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.664588 (E_RNA) where: Base-Base interactions energy: -425.953 where: short stacking energy: -164.593 Base-Backbone interact. energy: -0.000 local terms energy: -169.710975 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -52.025 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -585.575784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.575784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.835320 (E_RNA) where: Base-Base interactions energy: -418.015 where: short stacking energy: -164.068 Base-Backbone interact. energy: -0.003 local terms energy: -167.817515 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -582.017651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.017651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.288542 (E_RNA) where: Base-Base interactions energy: -422.484 where: short stacking energy: -160.737 Base-Backbone interact. energy: -0.289 local terms energy: -159.515093 where: bonds (distance) C4'-P energy: -30.104 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -561.696716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.696716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.052648 (E_RNA) where: Base-Base interactions energy: -410.439 where: short stacking energy: -156.298 Base-Backbone interact. energy: -0.239 local terms energy: -151.374694 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -46.513 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: 6, replica: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -567.188688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.188688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.378910 (E_RNA) where: Base-Base interactions energy: -413.198 where: short stacking energy: -156.614 Base-Backbone interact. energy: -0.002 local terms energy: -154.178579 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -550.877081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.877081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.330820 (E_RNA) where: Base-Base interactions energy: -403.678 where: short stacking energy: -157.763 Base-Backbone interact. energy: -0.005 local terms energy: -147.647981 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -549.483217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.483217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.663838 (E_RNA) where: Base-Base interactions energy: -398.352 where: short stacking energy: -151.909 Base-Backbone interact. energy: -0.000 local terms energy: -151.311235 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -49.780 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: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -540.566548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.566548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.354395 (E_RNA) where: Base-Base interactions energy: -407.598 where: short stacking energy: -157.516 Base-Backbone interact. energy: -0.003 local terms energy: -133.753039 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -539.796007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.796007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.115685 (E_RNA) where: Base-Base interactions energy: -393.141 where: short stacking energy: -138.609 Base-Backbone interact. energy: -0.012 local terms energy: -146.998032 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -46.424 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -605.336499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.336499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.486235 (E_RNA) where: Base-Base interactions energy: -437.155 where: short stacking energy: -170.042 Base-Backbone interact. energy: -0.002 local terms energy: -168.329140 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -600.325001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.325001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.049306 (E_RNA) where: Base-Base interactions energy: -427.190 where: short stacking energy: -163.356 Base-Backbone interact. energy: -0.002 local terms energy: -173.857981 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -590.678636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.678636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.882842 (E_RNA) where: Base-Base interactions energy: -431.128 where: short stacking energy: -167.134 Base-Backbone interact. energy: -0.001 local terms energy: -159.754518 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -49.881 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: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -575.839889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.839889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.351754 (E_RNA) where: Base-Base interactions energy: -419.772 where: short stacking energy: -167.669 Base-Backbone interact. energy: -0.004 local terms energy: -156.575476 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -49.162 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: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -578.306464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.306464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.458408 (E_RNA) where: Base-Base interactions energy: -422.006 where: short stacking energy: -156.722 Base-Backbone interact. energy: -0.001 local terms energy: -156.451016 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -51.511 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: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -557.954695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.954695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.116410 (E_RNA) where: Base-Base interactions energy: -407.222 where: short stacking energy: -154.417 Base-Backbone interact. energy: -0.011 local terms energy: -150.883610 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -565.604376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.604376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.831065 (E_RNA) where: Base-Base interactions energy: -413.563 where: short stacking energy: -150.650 Base-Backbone interact. energy: -0.007 local terms energy: -152.261992 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -536.155565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.155565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.470359 (E_RNA) where: Base-Base interactions energy: -384.185 where: short stacking energy: -141.725 Base-Backbone interact. energy: -0.011 local terms energy: -152.274731 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -45.950 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -547.980153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.980153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.568532 (E_RNA) where: Base-Base interactions energy: -413.514 where: short stacking energy: -155.361 Base-Backbone interact. energy: -0.001 local terms energy: -135.053188 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -520.053537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.053537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.720913 (E_RNA) where: Base-Base interactions energy: -399.589 where: short stacking energy: -150.446 Base-Backbone interact. energy: 4.375 local terms energy: -125.571613 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -43.721 Dist. restrs. and SS energy: 0.667 (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: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -591.586230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.586230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.788934 (E_RNA) where: Base-Base interactions energy: -430.834 where: short stacking energy: -169.145 Base-Backbone interact. energy: -0.001 local terms energy: -160.954008 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -52.128 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -588.497373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.497373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.688447 (E_RNA) where: Base-Base interactions energy: -425.533 where: short stacking energy: -158.844 Base-Backbone interact. energy: -0.293 local terms energy: -162.862531 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -579.357329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.357329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.708892 (E_RNA) where: Base-Base interactions energy: -419.664 where: short stacking energy: -159.288 Base-Backbone interact. energy: -0.003 local terms energy: -160.041515 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -578.087874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.087874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.328643 (E_RNA) where: Base-Base interactions energy: -426.419 where: short stacking energy: -158.205 Base-Backbone interact. energy: -0.003 local terms energy: -151.906728 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -562.476943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.476943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.686390 (E_RNA) where: Base-Base interactions energy: -409.031 where: short stacking energy: -155.031 Base-Backbone interact. energy: -0.001 local terms energy: -153.654448 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -50.224 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: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -566.370054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.370054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.533263 (E_RNA) where: Base-Base interactions energy: -417.317 where: short stacking energy: -156.625 Base-Backbone interact. energy: -0.011 local terms energy: -149.204711 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -47.278 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -542.208895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.208895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.892876 (E_RNA) where: Base-Base interactions energy: -397.726 where: short stacking energy: -148.392 Base-Backbone interact. energy: -0.010 local terms energy: -145.156856 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -547.217448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.217448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.486309 (E_RNA) where: Base-Base interactions energy: -397.309 where: short stacking energy: -148.703 Base-Backbone interact. energy: 1.183 local terms energy: -151.359827 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -534.327843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.327843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.083942 (E_RNA) where: Base-Base interactions energy: -388.305 where: short stacking energy: -143.567 Base-Backbone interact. energy: -0.696 local terms energy: -146.082755 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -536.402897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.402897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.610091 (E_RNA) where: Base-Base interactions energy: -395.710 where: short stacking energy: -148.664 Base-Backbone interact. energy: -0.003 local terms energy: -141.234767 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -47.706 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -596.115344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.115344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.417719 (E_RNA) where: Base-Base interactions energy: -427.267 where: short stacking energy: -160.185 Base-Backbone interact. energy: -0.000 local terms energy: -169.150493 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -36.448 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -50.273 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: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -590.530219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.530219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.780564 (E_RNA) where: Base-Base interactions energy: -428.274 where: short stacking energy: -162.051 Base-Backbone interact. energy: -0.001 local terms energy: -162.505117 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -50.063 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: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -580.189581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.189581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.216854 (E_RNA) where: Base-Base interactions energy: -426.406 where: short stacking energy: -160.199 Base-Backbone interact. energy: -0.123 local terms energy: -153.688192 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -584.050145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.050145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.297148 (E_RNA) where: Base-Base interactions energy: -424.426 where: short stacking energy: -159.791 Base-Backbone interact. energy: -0.004 local terms energy: -159.867915 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -560.882118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.882118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.381946 (E_RNA) where: Base-Base interactions energy: -407.027 where: short stacking energy: -155.197 Base-Backbone interact. energy: -0.006 local terms energy: -154.348963 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -51.298 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: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -564.205166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.205166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.016629 (E_RNA) where: Base-Base interactions energy: -406.170 where: short stacking energy: -158.509 Base-Backbone interact. energy: -0.045 local terms energy: -158.801711 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -551.410519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.410519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.602253 (E_RNA) where: Base-Base interactions energy: -404.631 where: short stacking energy: -155.154 Base-Backbone interact. energy: -0.165 local terms energy: -146.806558 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -46.326 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -554.138006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.138006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.824254 (E_RNA) where: Base-Base interactions energy: -401.257 where: short stacking energy: -149.937 Base-Backbone interact. energy: -0.001 local terms energy: -153.565451 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -46.702 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: 9, replica: 9 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -549.725676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.725676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.383229 (E_RNA) where: Base-Base interactions energy: -395.630 where: short stacking energy: -152.624 Base-Backbone interact. energy: -0.017 local terms energy: -154.736949 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -541.182187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.182187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.282082 (E_RNA) where: Base-Base interactions energy: -389.571 where: short stacking energy: -146.027 Base-Backbone interact. energy: -0.045 local terms energy: -151.842064 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -603.018898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.018898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.186619 (E_RNA) where: Base-Base interactions energy: -434.592 where: short stacking energy: -166.201 Base-Backbone interact. energy: -0.002 local terms energy: -168.593090 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -53.075 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: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -588.851214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.851214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.984811 (E_RNA) where: Base-Base interactions energy: -434.914 where: short stacking energy: -167.395 Base-Backbone interact. energy: -0.002 local terms energy: -154.069068 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -47.728 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: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -588.444938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.444938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.646230 (E_RNA) where: Base-Base interactions energy: -422.146 where: short stacking energy: -162.365 Base-Backbone interact. energy: -0.002 local terms energy: -166.498697 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -52.063 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -577.331615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.331615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.569125 (E_RNA) where: Base-Base interactions energy: -422.698 where: short stacking energy: -156.320 Base-Backbone interact. energy: -0.000 local terms energy: -154.870789 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -572.250494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.250494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.458440 (E_RNA) where: Base-Base interactions energy: -424.867 where: short stacking energy: -164.894 Base-Backbone interact. energy: -0.004 local terms energy: -147.587569 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -567.626688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.626688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.252957 (E_RNA) where: Base-Base interactions energy: -417.812 where: short stacking energy: -159.925 Base-Backbone interact. energy: -0.001 local terms energy: -150.439773 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -555.931717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.931717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.125929 (E_RNA) where: Base-Base interactions energy: -417.447 where: short stacking energy: -154.735 Base-Backbone interact. energy: -0.125 local terms energy: -138.554057 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -48.863 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: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -537.716477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.716477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.048441 (E_RNA) where: Base-Base interactions energy: -404.899 where: short stacking energy: -155.253 Base-Backbone interact. energy: -0.002 local terms energy: -133.147086 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -546.376403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.376403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.718827 (E_RNA) where: Base-Base interactions energy: -393.609 where: short stacking energy: -146.028 Base-Backbone interact. energy: -0.008 local terms energy: -153.101966 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -48.966 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: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -536.805493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.805493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.556637 (E_RNA) where: Base-Base interactions energy: -389.914 where: short stacking energy: -143.002 Base-Backbone interact. energy: -0.151 local terms energy: -147.492205 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -47.527 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: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -608.022160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.022160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.246789 (E_RNA) where: Base-Base interactions energy: -436.675 where: short stacking energy: -166.719 Base-Backbone interact. energy: -0.001 local terms energy: -171.570084 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -51.278 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: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -595.412874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.412874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.677735 (E_RNA) where: Base-Base interactions energy: -430.703 where: short stacking energy: -163.835 Base-Backbone interact. energy: -0.001 local terms energy: -164.974048 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -52.330 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -583.549961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.549961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.619928 (E_RNA) where: Base-Base interactions energy: -427.684 where: short stacking energy: -164.258 Base-Backbone interact. energy: -0.002 local terms energy: -155.933937 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -47.803 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: 4, replica: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -582.884267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.884267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.362880 (E_RNA) where: Base-Base interactions energy: -429.327 where: short stacking energy: -166.557 Base-Backbone interact. energy: -0.001 local terms energy: -154.034709 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -578.287071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.287071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.564346 (E_RNA) where: Base-Base interactions energy: -417.705 where: short stacking energy: -157.069 Base-Backbone interact. energy: -0.005 local terms energy: -161.065728 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -558.390247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.390247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.705769 (E_RNA) where: Base-Base interactions energy: -406.143 where: short stacking energy: -158.148 Base-Backbone interact. energy: -0.006 local terms energy: -152.556341 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -47.460 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: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -551.657478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.657478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.297951 (E_RNA) where: Base-Base interactions energy: -406.419 where: short stacking energy: -155.316 Base-Backbone interact. energy: -0.004 local terms energy: -145.874609 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -46.048 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -552.320180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.320180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.715324 (E_RNA) where: Base-Base interactions energy: -399.785 where: short stacking energy: -150.251 Base-Backbone interact. energy: -0.001 local terms energy: -152.929843 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -552.840238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.840238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.226648 (E_RNA) where: Base-Base interactions energy: -412.723 where: short stacking energy: -156.169 Base-Backbone interact. energy: -0.240 local terms energy: -140.264184 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -47.758 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: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -548.654845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.654845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.731012 (E_RNA) where: Base-Base interactions energy: -405.857 where: short stacking energy: -150.894 Base-Backbone interact. energy: -0.212 local terms energy: -142.662533 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -51.314 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: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -601.304644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.304644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.383236 (E_RNA) where: Base-Base interactions energy: -430.878 where: short stacking energy: -167.006 Base-Backbone interact. energy: -0.002 local terms energy: -170.503276 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -52.242 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: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -587.525611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.525611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.205808 (E_RNA) where: Base-Base interactions energy: -425.169 where: short stacking energy: -164.526 Base-Backbone interact. energy: -0.001 local terms energy: -163.035119 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -581.646449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.646449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.985425 (E_RNA) where: Base-Base interactions energy: -425.432 where: short stacking energy: -162.208 Base-Backbone interact. energy: -0.001 local terms energy: -156.553082 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -571.362606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.362606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.586207 (E_RNA) where: Base-Base interactions energy: -410.388 where: short stacking energy: -164.091 Base-Backbone interact. energy: -1.326 local terms energy: -159.871802 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -562.933412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.933412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.203341 (E_RNA) where: Base-Base interactions energy: -409.148 where: short stacking energy: -151.983 Base-Backbone interact. energy: -0.000 local terms energy: -154.055185 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -45.934 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -567.689723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.689723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.070794 (E_RNA) where: Base-Base interactions energy: -415.578 where: short stacking energy: -154.229 Base-Backbone interact. energy: 2.202 local terms energy: -154.694601 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -557.791314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.791314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.037114 (E_RNA) where: Base-Base interactions energy: -421.953 where: short stacking energy: -163.613 Base-Backbone interact. energy: -0.002 local terms energy: -136.082167 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -46.453 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: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -556.795964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.795964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.853836 (E_RNA) where: Base-Base interactions energy: -413.840 where: short stacking energy: -152.208 Base-Backbone interact. energy: -0.006 local terms energy: -143.007992 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -529.231753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.231753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.745310 (E_RNA) where: Base-Base interactions energy: -390.711 where: short stacking energy: -139.523 Base-Backbone interact. energy: -0.004 local terms energy: -139.497666 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -43.007 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -549.078536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.078536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.480941 (E_RNA) where: Base-Base interactions energy: -402.292 where: short stacking energy: -151.007 Base-Backbone interact. energy: -0.001 local terms energy: -147.188209 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -50.331 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: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -602.217239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.217239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.311688 (E_RNA) where: Base-Base interactions energy: -431.873 where: short stacking energy: -165.588 Base-Backbone interact. energy: -0.001 local terms energy: -170.437905 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -52.364 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: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -597.584773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.584773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.784389 (E_RNA) where: Base-Base interactions energy: -435.239 where: short stacking energy: -167.112 Base-Backbone interact. energy: -0.001 local terms energy: -162.544781 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -582.506075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.506075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.029943 (E_RNA) where: Base-Base interactions energy: -427.840 where: short stacking energy: -162.500 Base-Backbone interact. energy: -0.001 local terms energy: -155.189242 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -574.972717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.972717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.006193 (E_RNA) where: Base-Base interactions energy: -422.474 where: short stacking energy: -152.815 Base-Backbone interact. energy: -0.001 local terms energy: -152.531062 where: bonds (distance) C4'-P energy: -33.649 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -47.269 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: 5, replica: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -573.840018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.840018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.278974 (E_RNA) where: Base-Base interactions energy: -418.539 where: short stacking energy: -163.048 Base-Backbone interact. energy: -0.004 local terms energy: -155.735657 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -572.133816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.133816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.781178 (E_RNA) where: Base-Base interactions energy: -414.453 where: short stacking energy: -164.800 Base-Backbone interact. energy: -0.212 local terms energy: -158.115657 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -49.725 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: 7, replica: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -557.952525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.952525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.831883 (E_RNA) where: Base-Base interactions energy: -409.398 where: short stacking energy: -152.674 Base-Backbone interact. energy: -0.001 local terms energy: -149.433168 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -44.545 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: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -553.007198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.007198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.190390 (E_RNA) where: Base-Base interactions energy: -405.336 where: short stacking energy: -152.972 Base-Backbone interact. energy: -0.001 local terms energy: -147.853741 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -47.658 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: 9, replica: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -542.887336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.887336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.301075 (E_RNA) where: Base-Base interactions energy: -395.938 where: short stacking energy: -149.571 Base-Backbone interact. energy: -0.004 local terms energy: -147.793678 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -552.037439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.037439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.412585 (E_RNA) where: Base-Base interactions energy: -405.536 where: short stacking energy: -157.695 Base-Backbone interact. energy: -0.173 local terms energy: -146.704087 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -599.737974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.737974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.134904 (E_RNA) where: Base-Base interactions energy: -431.323 where: short stacking energy: -165.606 Base-Backbone interact. energy: -0.043 local terms energy: -168.769335 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -52.419 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -592.486994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.486994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.561823 (E_RNA) where: Base-Base interactions energy: -425.507 where: short stacking energy: -161.765 Base-Backbone interact. energy: -0.000 local terms energy: -167.054286 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -583.739588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.739588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.644504 (E_RNA) where: Base-Base interactions energy: -416.984 where: short stacking energy: -157.419 Base-Backbone interact. energy: -0.001 local terms energy: -167.660136 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -34.440 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -50.608 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: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -578.206086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.206086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.500678 (E_RNA) where: Base-Base interactions energy: -423.937 where: short stacking energy: -163.353 Base-Backbone interact. energy: -0.042 local terms energy: -154.521647 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -48.754 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: 298 Temperature: 1.100000 Total energy: -568.176345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.176345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.474233 (E_RNA) where: Base-Base interactions energy: -418.430 where: short stacking energy: -159.400 Base-Backbone interact. energy: -0.240 local terms energy: -149.804777 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -51.072 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: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -559.576028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.576028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.855325 (E_RNA) where: Base-Base interactions energy: -416.014 where: short stacking energy: -155.129 Base-Backbone interact. energy: -0.003 local terms energy: -143.838876 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -49.499 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: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -562.628106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.628106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.847887 (E_RNA) where: Base-Base interactions energy: -418.401 where: short stacking energy: -163.675 Base-Backbone interact. energy: -0.001 local terms energy: -144.446110 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -547.374877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.374877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.567275 (E_RNA) where: Base-Base interactions energy: -400.595 where: short stacking energy: -153.736 Base-Backbone interact. energy: -0.003 local terms energy: -146.969236 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -535.524503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.524503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.681306 (E_RNA) where: Base-Base interactions energy: -409.348 where: short stacking energy: -154.012 Base-Backbone interact. energy: -0.013 local terms energy: -126.320482 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -46.220 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: 10, replica: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -532.469606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.469606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.096482 (E_RNA) where: Base-Base interactions energy: -389.928 where: short stacking energy: -140.779 Base-Backbone interact. energy: -0.006 local terms energy: -143.162570 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -48.189 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: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -601.121219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.121219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.240813 (E_RNA) where: Base-Base interactions energy: -435.561 where: short stacking energy: -163.693 Base-Backbone interact. energy: -0.002 local terms energy: -165.678019 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -50.205 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: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -596.006744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.006744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.176114 (E_RNA) where: Base-Base interactions energy: -427.169 where: short stacking energy: -165.565 Base-Backbone interact. energy: -0.002 local terms energy: -169.005370 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -578.696585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.696585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.231693 (E_RNA) where: Base-Base interactions energy: -418.931 where: short stacking energy: -159.105 Base-Backbone interact. energy: -0.015 local terms energy: -160.285547 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -48.305 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: 4, replica: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -571.360721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.360721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.407657 (E_RNA) where: Base-Base interactions energy: -417.189 where: short stacking energy: -157.213 Base-Backbone interact. energy: -0.009 local terms energy: -154.210040 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -48.615 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: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -578.983611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.983611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.444740 (E_RNA) where: Base-Base interactions energy: -418.628 where: short stacking energy: -158.275 Base-Backbone interact. energy: -0.001 local terms energy: -160.816453 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -563.919098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.919098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.394736 (E_RNA) where: Base-Base interactions energy: -409.716 where: short stacking energy: -156.339 Base-Backbone interact. energy: 0.252 local terms energy: -154.931329 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -49.342 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: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -564.346861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.346861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.549870 (E_RNA) where: Base-Base interactions energy: -414.361 where: short stacking energy: -158.806 Base-Backbone interact. energy: -0.002 local terms energy: -150.186253 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -47.236 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -543.706473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.706473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.012381 (E_RNA) where: Base-Base interactions energy: -411.926 where: short stacking energy: -153.992 Base-Backbone interact. energy: -0.012 local terms energy: -132.074634 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -45.883 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -559.216680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.216680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.593573 (E_RNA) where: Base-Base interactions energy: -414.649 where: short stacking energy: -162.121 Base-Backbone interact. energy: -0.001 local terms energy: -145.521496 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -532.546115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.546115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.692391 (E_RNA) where: Base-Base interactions energy: -400.777 where: short stacking energy: -155.710 Base-Backbone interact. energy: -0.002 local terms energy: -131.945980 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -603.145644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.145644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.321978 (E_RNA) where: Base-Base interactions energy: -434.910 where: short stacking energy: -165.844 Base-Backbone interact. energy: -0.001 local terms energy: -168.411627 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -52.460 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -594.738355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.738355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.997819 (E_RNA) where: Base-Base interactions energy: -426.285 where: short stacking energy: -159.349 Base-Backbone interact. energy: -0.005 local terms energy: -168.707370 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -35.763 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -581.554920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.554920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.025893 (E_RNA) where: Base-Base interactions energy: -423.361 where: short stacking energy: -160.357 Base-Backbone interact. energy: -0.001 local terms energy: -158.662968 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -50.144 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: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -581.545207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.545207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.759117 (E_RNA) where: Base-Base interactions energy: -423.238 where: short stacking energy: -157.178 Base-Backbone interact. energy: -0.007 local terms energy: -158.513990 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -49.593 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: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -574.464618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.464618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.667351 (E_RNA) where: Base-Base interactions energy: -420.744 where: short stacking energy: -159.017 Base-Backbone interact. energy: -0.169 local terms energy: -153.753827 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -48.386 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: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -565.141193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.141193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.443900 (E_RNA) where: Base-Base interactions energy: -416.857 where: short stacking energy: -158.179 Base-Backbone interact. energy: -0.025 local terms energy: -148.561695 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -45.513 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -553.203182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.203182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.550956 (E_RNA) where: Base-Base interactions energy: -406.260 where: short stacking energy: -147.849 Base-Backbone interact. energy: -0.002 local terms energy: -147.288770 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -46.777 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -555.511697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.511697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.605542 (E_RNA) where: Base-Base interactions energy: -405.375 where: short stacking energy: -146.048 Base-Backbone interact. energy: -0.631 local terms energy: -149.600078 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -48.246 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: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -555.021664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.021664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.494591 (E_RNA) where: Base-Base interactions energy: -410.289 where: short stacking energy: -152.064 Base-Backbone interact. energy: -0.004 local terms energy: -146.058705 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -545.983444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.983444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.449135 (E_RNA) where: Base-Base interactions energy: -405.005 where: short stacking energy: -150.842 Base-Backbone interact. energy: -0.124 local terms energy: -141.633743 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -599.122735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.122735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.468431 (E_RNA) where: Base-Base interactions energy: -433.950 where: short stacking energy: -163.847 Base-Backbone interact. energy: -0.003 local terms energy: -165.515177 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -51.096 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: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -595.252022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.252022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.576821 (E_RNA) where: Base-Base interactions energy: -430.546 where: short stacking energy: -161.232 Base-Backbone interact. energy: -0.002 local terms energy: -165.029270 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -50.238 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: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -581.620886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.620886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.735918 (E_RNA) where: Base-Base interactions energy: -421.366 where: short stacking energy: -159.370 Base-Backbone interact. energy: -0.289 local terms energy: -160.080926 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -575.788959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.788959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.093518 (E_RNA) where: Base-Base interactions energy: -426.214 where: short stacking energy: -161.440 Base-Backbone interact. energy: -0.001 local terms energy: -149.877906 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -580.029436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.029436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.368230 (E_RNA) where: Base-Base interactions energy: -421.096 where: short stacking energy: -161.243 Base-Backbone interact. energy: -0.002 local terms energy: -159.270992 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -563.795991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.795991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.938392 (E_RNA) where: Base-Base interactions energy: -412.280 where: short stacking energy: -158.150 Base-Backbone interact. energy: -0.007 local terms energy: -151.652024 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -47.360 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -550.708340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.708340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.911425 (E_RNA) where: Base-Base interactions energy: -404.118 where: short stacking energy: -154.373 Base-Backbone interact. energy: -0.634 local terms energy: -146.158794 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -46.989 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -532.519681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.519681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.796045 (E_RNA) where: Base-Base interactions energy: -391.854 where: short stacking energy: -146.949 Base-Backbone interact. energy: -0.578 local terms energy: -140.895089 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -533.690698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.690698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.103942 (E_RNA) where: Base-Base interactions energy: -392.540 where: short stacking energy: -150.616 Base-Backbone interact. energy: -0.048 local terms energy: -141.515112 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -47.834 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: 10, replica: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -541.909435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.909435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.201091 (E_RNA) where: Base-Base interactions energy: -405.001 where: short stacking energy: -151.646 Base-Backbone interact. energy: -0.009 local terms energy: -137.191048 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -47.831 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: 1, replica: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -592.828067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.828067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.996306 (E_RNA) where: Base-Base interactions energy: -424.708 where: short stacking energy: -164.726 Base-Backbone interact. energy: -0.295 local terms energy: -167.993094 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -51.737 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: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -597.057970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.057970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.123650 (E_RNA) where: Base-Base interactions energy: -438.308 where: short stacking energy: -167.276 Base-Backbone interact. energy: -0.003 local terms energy: -158.812552 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -50.152 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: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -580.981318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.981318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.117652 (E_RNA) where: Base-Base interactions energy: -421.940 where: short stacking energy: -158.692 Base-Backbone interact. energy: -0.001 local terms energy: -159.177277 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -582.712864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.712864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.302459 (E_RNA) where: Base-Base interactions energy: -429.807 where: short stacking energy: -163.449 Base-Backbone interact. energy: -0.041 local terms energy: -153.489183 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -578.311450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.311450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.510961 (E_RNA) where: Base-Base interactions energy: -417.728 where: short stacking energy: -158.175 Base-Backbone interact. energy: -0.003 local terms energy: -160.779129 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -565.548981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.548981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.069275 (E_RNA) where: Base-Base interactions energy: -417.474 where: short stacking energy: -157.419 Base-Backbone interact. energy: -0.054 local terms energy: -148.541262 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -542.452525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.452525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.673799 (E_RNA) where: Base-Base interactions energy: -403.490 where: short stacking energy: -149.947 Base-Backbone interact. energy: -0.577 local terms energy: -139.822317 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -45.884 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -539.065188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.065188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.368516 (E_RNA) where: Base-Base interactions energy: -397.852 where: short stacking energy: -145.047 Base-Backbone interact. energy: -0.157 local terms energy: -141.360373 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -45.226 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -541.397480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.397480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.701766 (E_RNA) where: Base-Base interactions energy: -404.914 where: short stacking energy: -156.994 Base-Backbone interact. energy: -0.002 local terms energy: -136.785524 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -50.330 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: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -529.773937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.773937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.920546 (E_RNA) where: Base-Base interactions energy: -405.796 where: short stacking energy: -153.563 Base-Backbone interact. energy: -0.036 local terms energy: -124.089273 where: bonds (distance) C4'-P energy: -10.764 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -47.184 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -597.295313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.295313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.388620 (E_RNA) where: Base-Base interactions energy: -433.132 where: short stacking energy: -169.415 Base-Backbone interact. energy: -0.000 local terms energy: -164.256419 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -52.971 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -597.065787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.065787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.494139 (E_RNA) where: Base-Base interactions energy: -434.495 where: short stacking energy: -172.518 Base-Backbone interact. energy: -0.007 local terms energy: -162.992556 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -591.005148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.005148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.272480 (E_RNA) where: Base-Base interactions energy: -432.608 where: short stacking energy: -166.310 Base-Backbone interact. energy: -0.001 local terms energy: -158.663512 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -587.851300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.851300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.924236 (E_RNA) where: Base-Base interactions energy: -426.802 where: short stacking energy: -163.778 Base-Backbone interact. energy: -0.001 local terms energy: -161.121709 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -567.559117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.559117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.049099 (E_RNA) where: Base-Base interactions energy: -408.879 where: short stacking energy: -156.999 Base-Backbone interact. energy: -0.005 local terms energy: -159.198486 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -556.704533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.704533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.263549 (E_RNA) where: Base-Base interactions energy: -414.892 where: short stacking energy: -159.233 Base-Backbone interact. energy: -0.002 local terms energy: -142.368884 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -559.945187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.945187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.083793 (E_RNA) where: Base-Base interactions energy: -412.036 where: short stacking energy: -154.811 Base-Backbone interact. energy: 3.022 local terms energy: -151.069748 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -538.257513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.257513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.644397 (E_RNA) where: Base-Base interactions energy: -394.502 where: short stacking energy: -149.029 Base-Backbone interact. energy: -0.008 local terms energy: -144.134198 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -539.415263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.415263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.953597 (E_RNA) where: Base-Base interactions energy: -390.709 where: short stacking energy: -143.143 Base-Backbone interact. energy: -0.793 local terms energy: -148.451622 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -50.710 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: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -552.712170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.712170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.914362 (E_RNA) where: Base-Base interactions energy: -411.658 where: short stacking energy: -153.712 Base-Backbone interact. energy: -0.280 local terms energy: -140.976608 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -49.216 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: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -601.545680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.545680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.883684 (E_RNA) where: Base-Base interactions energy: -437.840 where: short stacking energy: -171.860 Base-Backbone interact. energy: -0.001 local terms energy: -164.043194 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -50.730 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: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -590.984871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.984871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.273116 (E_RNA) where: Base-Base interactions energy: -428.405 where: short stacking energy: -165.126 Base-Backbone interact. energy: -0.008 local terms energy: -162.860040 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -50.647 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: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -586.410531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.410531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.499332 (E_RNA) where: Base-Base interactions energy: -431.634 where: short stacking energy: -167.424 Base-Backbone interact. energy: -0.003 local terms energy: -154.862365 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -50.875 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: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -578.953791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.953791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.323194 (E_RNA) where: Base-Base interactions energy: -420.880 where: short stacking energy: -161.634 Base-Backbone interact. energy: -0.002 local terms energy: -158.441665 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -49.786 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: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -566.339072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.339072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.666189 (E_RNA) where: Base-Base interactions energy: -412.699 where: short stacking energy: -156.534 Base-Backbone interact. energy: -0.120 local terms energy: -154.055717 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -558.766593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.766593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.527410 (E_RNA) where: Base-Base interactions energy: -408.402 where: short stacking energy: -156.953 Base-Backbone interact. energy: -0.128 local terms energy: -151.858385 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -552.215951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.215951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.635141 (E_RNA) where: Base-Base interactions energy: -411.705 where: short stacking energy: -151.400 Base-Backbone interact. energy: -0.003 local terms energy: -140.927204 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -46.434 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: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -570.837133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.837133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.191862 (E_RNA) where: Base-Base interactions energy: -409.716 where: short stacking energy: -158.741 Base-Backbone interact. energy: -0.001 local terms energy: -161.474759 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -50.884 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: 9, replica: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -533.455185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.455185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.786255 (E_RNA) where: Base-Base interactions energy: -392.272 where: short stacking energy: -150.716 Base-Backbone interact. energy: -0.001 local terms energy: -141.513682 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -534.114659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.114659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.564178 (E_RNA) where: Base-Base interactions energy: -388.924 where: short stacking energy: -149.855 Base-Backbone interact. energy: -0.001 local terms energy: -145.638600 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -47.914 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: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -597.099074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.099074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.441445 (E_RNA) where: Base-Base interactions energy: -434.695 where: short stacking energy: -170.772 Base-Backbone interact. energy: -0.001 local terms energy: -162.745358 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -607.507073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.507073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.003407 (E_RNA) where: Base-Base interactions energy: -432.418 where: short stacking energy: -164.735 Base-Backbone interact. energy: -0.002 local terms energy: -175.583195 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -33.975 flat angles C4'-P-C4' energy: -36.382 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -51.100 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: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -588.591307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.591307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.971146 (E_RNA) where: Base-Base interactions energy: -431.329 where: short stacking energy: -165.590 Base-Backbone interact. energy: -0.001 local terms energy: -157.640562 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -51.128 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: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -579.935688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.935688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.384650 (E_RNA) where: Base-Base interactions energy: -420.967 where: short stacking energy: -161.356 Base-Backbone interact. energy: -0.001 local terms energy: -159.416262 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -569.859047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.859047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.217680 (E_RNA) where: Base-Base interactions energy: -412.785 where: short stacking energy: -157.267 Base-Backbone interact. energy: -0.046 local terms energy: -157.439684 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.359 (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: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -576.372995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.372995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.808638 (E_RNA) where: Base-Base interactions energy: -425.067 where: short stacking energy: -165.514 Base-Backbone interact. energy: -0.002 local terms energy: -151.739621 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -568.243354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.243354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.565488 (E_RNA) where: Base-Base interactions energy: -418.539 where: short stacking energy: -156.415 Base-Backbone interact. energy: -0.001 local terms energy: -150.483151 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -553.170027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.170027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.454462 (E_RNA) where: Base-Base interactions energy: -414.279 where: short stacking energy: -156.567 Base-Backbone interact. energy: -0.026 local terms energy: -139.149368 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -553.004585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.004585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.321225 (E_RNA) where: Base-Base interactions energy: -399.079 where: short stacking energy: -147.815 Base-Backbone interact. energy: -0.013 local terms energy: -154.229342 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -49.023 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: 10, replica: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -513.962801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.962801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.385964 (E_RNA) where: Base-Base interactions energy: -389.609 where: short stacking energy: -142.686 Base-Backbone interact. energy: -0.022 local terms energy: -124.754307 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -16.127 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -45.762 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -594.333160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.333160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.457024 (E_RNA) where: Base-Base interactions energy: -437.617 where: short stacking energy: -163.940 Base-Backbone interact. energy: -0.004 local terms energy: -156.836294 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -597.729572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.729572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.067780 (E_RNA) where: Base-Base interactions energy: -424.922 where: short stacking energy: -163.696 Base-Backbone interact. energy: -0.240 local terms energy: -172.905270 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -52.256 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: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -588.893106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.893106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.224461 (E_RNA) where: Base-Base interactions energy: -424.844 where: short stacking energy: -164.273 Base-Backbone interact. energy: -0.001 local terms energy: -164.379797 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -50.864 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: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -571.867806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.867806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.059364 (E_RNA) where: Base-Base interactions energy: -419.217 where: short stacking energy: -159.465 Base-Backbone interact. energy: -0.006 local terms energy: -152.836144 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -567.521349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.521349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.687758 (E_RNA) where: Base-Base interactions energy: -425.984 where: short stacking energy: -163.518 Base-Backbone interact. energy: -0.001 local terms energy: -141.702612 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -48.132 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: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -565.494832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.494832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.654852 (E_RNA) where: Base-Base interactions energy: -419.011 where: short stacking energy: -158.089 Base-Backbone interact. energy: -0.000 local terms energy: -146.643237 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -568.324273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.324273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.434077 (E_RNA) where: Base-Base interactions energy: -416.524 where: short stacking energy: -153.986 Base-Backbone interact. energy: -0.140 local terms energy: -151.769764 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -562.801651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.801651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.532280 (E_RNA) where: Base-Base interactions energy: -415.119 where: short stacking energy: -159.997 Base-Backbone interact. energy: -0.002 local terms energy: -148.411431 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -51.831 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -560.396746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.396746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.713318 (E_RNA) where: Base-Base interactions energy: -403.281 where: short stacking energy: -153.214 Base-Backbone interact. energy: -0.005 local terms energy: -157.427909 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -49.523 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: 10, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -513.830668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.830668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.650175 (E_RNA) where: Base-Base interactions energy: -374.738 where: short stacking energy: -142.482 Base-Backbone interact. energy: 0.740 local terms energy: -140.652276 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -594.196948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.196948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.539856 (E_RNA) where: Base-Base interactions energy: -423.390 where: short stacking energy: -163.164 Base-Backbone interact. energy: -0.001 local terms energy: -171.148581 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -589.453369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.453369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.741157 (E_RNA) where: Base-Base interactions energy: -429.161 where: short stacking energy: -164.268 Base-Backbone interact. energy: -0.027 local terms energy: -160.553723 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -49.267 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: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -591.166892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.166892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.372228 (E_RNA) where: Base-Base interactions energy: -423.308 where: short stacking energy: -159.005 Base-Backbone interact. energy: -0.000 local terms energy: -168.063809 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -34.284 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -52.201 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: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -571.100809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.100809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.245114 (E_RNA) where: Base-Base interactions energy: -416.480 where: short stacking energy: -159.979 Base-Backbone interact. energy: -0.000 local terms energy: -154.764690 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -565.997984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.997984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.574775 (E_RNA) where: Base-Base interactions energy: -413.803 where: short stacking energy: -156.801 Base-Backbone interact. energy: -0.004 local terms energy: -152.767914 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -568.914238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.914238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.498303 (E_RNA) where: Base-Base interactions energy: -420.513 where: short stacking energy: -161.047 Base-Backbone interact. energy: -0.002 local terms energy: -148.983408 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -51.928 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -555.923835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.923835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.069924 (E_RNA) where: Base-Base interactions energy: -414.601 where: short stacking energy: -155.567 Base-Backbone interact. energy: -0.025 local terms energy: -141.443789 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -46.664 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: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -562.404924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.404924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.891038 (E_RNA) where: Base-Base interactions energy: -406.851 where: short stacking energy: -157.001 Base-Backbone interact. energy: -0.009 local terms energy: -156.030647 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -544.569749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.569749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.812174 (E_RNA) where: Base-Base interactions energy: -408.796 where: short stacking energy: -155.582 Base-Backbone interact. energy: -0.002 local terms energy: -136.013791 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -511.420517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.420517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.004008 (E_RNA) where: Base-Base interactions energy: -388.936 where: short stacking energy: -140.550 Base-Backbone interact. energy: -0.012 local terms energy: -123.056001 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -41.898 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: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -592.908979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.908979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.093795 (E_RNA) where: Base-Base interactions energy: -429.129 where: short stacking energy: -164.643 Base-Backbone interact. energy: -0.002 local terms energy: -163.963124 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -50.031 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: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -587.644687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.644687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.805189 (E_RNA) where: Base-Base interactions energy: -428.565 where: short stacking energy: -163.700 Base-Backbone interact. energy: -0.001 local terms energy: -159.239340 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -49.384 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: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -583.676410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.676410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.962761 (E_RNA) where: Base-Base interactions energy: -419.729 where: short stacking energy: -158.683 Base-Backbone interact. energy: -0.041 local terms energy: -164.192675 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -564.836655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.836655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.402392 (E_RNA) where: Base-Base interactions energy: -414.352 where: short stacking energy: -156.520 Base-Backbone interact. energy: -0.041 local terms energy: -151.009273 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -573.173629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.173629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.647801 (E_RNA) where: Base-Base interactions energy: -423.938 where: short stacking energy: -156.402 Base-Backbone interact. energy: -0.002 local terms energy: -149.708174 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -49.386 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: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -555.466459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.466459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.100777 (E_RNA) where: Base-Base interactions energy: -411.957 where: short stacking energy: -154.669 Base-Backbone interact. energy: 0.378 local terms energy: -144.522404 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -46.991 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -554.513735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.513735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.281653 (E_RNA) where: Base-Base interactions energy: -403.349 where: short stacking energy: -156.007 Base-Backbone interact. energy: -0.005 local terms energy: -151.928269 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -540.428262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.428262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.009140 (E_RNA) where: Base-Base interactions energy: -407.748 where: short stacking energy: -156.081 Base-Backbone interact. energy: -0.115 local terms energy: -133.145301 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -527.262328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.262328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.017656 (E_RNA) where: Base-Base interactions energy: -392.149 where: short stacking energy: -152.004 Base-Backbone interact. energy: -0.012 local terms energy: -135.857268 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -14.203 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -44.360 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -535.113142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.113142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.266610 (E_RNA) where: Base-Base interactions energy: -401.700 where: short stacking energy: -156.102 Base-Backbone interact. energy: -0.013 local terms energy: -133.553034 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -46.849 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: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -596.456142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.456142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.580124 (E_RNA) where: Base-Base interactions energy: -433.323 where: short stacking energy: -167.019 Base-Backbone interact. energy: -0.005 local terms energy: -163.251784 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -51.777 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -590.285063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.285063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.526033 (E_RNA) where: Base-Base interactions energy: -434.010 where: short stacking energy: -168.447 Base-Backbone interact. energy: -0.001 local terms energy: -156.515440 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -49.256 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: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -586.519609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.519609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.611619 (E_RNA) where: Base-Base interactions energy: -421.436 where: short stacking energy: -158.906 Base-Backbone interact. energy: -0.004 local terms energy: -165.170735 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -37.021 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -584.962251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.962251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.092467 (E_RNA) where: Base-Base interactions energy: -422.145 where: short stacking energy: -156.848 Base-Backbone interact. energy: -0.001 local terms energy: -162.946815 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -561.370871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.370871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.926092 (E_RNA) where: Base-Base interactions energy: -407.993 where: short stacking energy: -149.980 Base-Backbone interact. energy: -0.280 local terms energy: -153.652894 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -48.257 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: 6, replica: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -570.980274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.980274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.235146 (E_RNA) where: Base-Base interactions energy: -419.874 where: short stacking energy: -159.976 Base-Backbone interact. energy: -0.042 local terms energy: -151.318647 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -550.409246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.409246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.600096 (E_RNA) where: Base-Base interactions energy: -408.978 where: short stacking energy: -154.069 Base-Backbone interact. energy: -0.002 local terms energy: -141.620161 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -43.620 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: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -531.786323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.786323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.073184 (E_RNA) where: Base-Base interactions energy: -400.506 where: short stacking energy: -149.294 Base-Backbone interact. energy: -0.629 local terms energy: -130.938618 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -523.143986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.143986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.075444 (E_RNA) where: Base-Base interactions energy: -389.123 where: short stacking energy: -141.140 Base-Backbone interact. energy: -0.156 local terms energy: -135.108527 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -527.297702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.297702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.726306 (E_RNA) where: Base-Base interactions energy: -389.398 where: short stacking energy: -146.222 Base-Backbone interact. energy: -0.287 local terms energy: -138.806885 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -604.232043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.232043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.606931 (E_RNA) where: Base-Base interactions energy: -435.525 where: short stacking energy: -168.111 Base-Backbone interact. energy: -0.000 local terms energy: -169.081591 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -591.128239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.128239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.369585 (E_RNA) where: Base-Base interactions energy: -432.445 where: short stacking energy: -164.808 Base-Backbone interact. energy: -0.001 local terms energy: -158.924100 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -49.038 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: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -584.332197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.332197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.441878 (E_RNA) where: Base-Base interactions energy: -425.230 where: short stacking energy: -159.711 Base-Backbone interact. energy: -0.291 local terms energy: -158.920673 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -588.758900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.758900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.854625 (E_RNA) where: Base-Base interactions energy: -428.924 where: short stacking energy: -162.358 Base-Backbone interact. energy: -0.003 local terms energy: -159.928434 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -48.344 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: 5, replica: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -573.464999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.464999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.517896 (E_RNA) where: Base-Base interactions energy: -416.394 where: short stacking energy: -155.772 Base-Backbone interact. energy: -0.006 local terms energy: -157.117693 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -567.336315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.336315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.920428 (E_RNA) where: Base-Base interactions energy: -413.070 where: short stacking energy: -157.824 Base-Backbone interact. energy: -0.004 local terms energy: -154.846829 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -46.596 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -563.794874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.794874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.880393 (E_RNA) where: Base-Base interactions energy: -423.240 where: short stacking energy: -161.109 Base-Backbone interact. energy: -0.238 local terms energy: -140.401771 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -48.304 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: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -546.702585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.702585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.047643 (E_RNA) where: Base-Base interactions energy: -406.007 where: short stacking energy: -154.097 Base-Backbone interact. energy: -0.313 local terms energy: -140.727341 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -11.069 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -51.126 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: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -549.497899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.497899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.784479 (E_RNA) where: Base-Base interactions energy: -405.871 where: short stacking energy: -153.636 Base-Backbone interact. energy: -0.000 local terms energy: -144.314159 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -537.437363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.437363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.123999 (E_RNA) where: Base-Base interactions energy: -394.008 where: short stacking energy: -147.801 Base-Backbone interact. energy: 3.488 local terms energy: -147.796365 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -604.093529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.093529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.259204 (E_RNA) where: Base-Base interactions energy: -434.570 where: short stacking energy: -165.112 Base-Backbone interact. energy: -0.000 local terms energy: -169.689027 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -50.557 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: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -591.024336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.024336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.335615 (E_RNA) where: Base-Base interactions energy: -428.609 where: short stacking energy: -161.922 Base-Backbone interact. energy: -0.003 local terms energy: -162.723901 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -588.639400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.639400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.002982 (E_RNA) where: Base-Base interactions energy: -437.619 where: short stacking energy: -164.184 Base-Backbone interact. energy: -0.000 local terms energy: -151.383506 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -576.328621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.328621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.806190 (E_RNA) where: Base-Base interactions energy: -418.980 where: short stacking energy: -156.113 Base-Backbone interact. energy: -0.002 local terms energy: -157.824302 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -571.153254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.153254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.517774 (E_RNA) where: Base-Base interactions energy: -413.757 where: short stacking energy: -159.407 Base-Backbone interact. energy: -0.004 local terms energy: -157.757033 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -49.341 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: 311 Temperature: 1.150000 Total energy: -547.624254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.624254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.913984 (E_RNA) where: Base-Base interactions energy: -403.360 where: short stacking energy: -147.275 Base-Backbone interact. energy: -0.113 local terms energy: -144.441575 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -48.328 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: 10 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -567.126052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.126052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.282498 (E_RNA) where: Base-Base interactions energy: -416.018 where: short stacking energy: -155.385 Base-Backbone interact. energy: -0.003 local terms energy: -151.261059 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -543.025397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.025397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.256475 (E_RNA) where: Base-Base interactions energy: -407.896 where: short stacking energy: -153.489 Base-Backbone interact. energy: -0.005 local terms energy: -135.355578 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -536.610772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.610772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.479704 (E_RNA) where: Base-Base interactions energy: -395.363 where: short stacking energy: -150.201 Base-Backbone interact. energy: -0.212 local terms energy: -141.905329 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -534.847034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.847034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.339598 (E_RNA) where: Base-Base interactions energy: -403.156 where: short stacking energy: -154.278 Base-Backbone interact. energy: 0.185 local terms energy: -132.368642 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -47.211 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: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -600.214943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.214943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.381367 (E_RNA) where: Base-Base interactions energy: -437.487 where: short stacking energy: -168.444 Base-Backbone interact. energy: -0.000 local terms energy: -162.893843 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -50.910 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: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -597.035120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.035120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.134722 (E_RNA) where: Base-Base interactions energy: -428.445 where: short stacking energy: -165.629 Base-Backbone interact. energy: -0.003 local terms energy: -168.686754 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -49.526 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: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -582.279812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.279812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.415795 (E_RNA) where: Base-Base interactions energy: -426.280 where: short stacking energy: -164.651 Base-Backbone interact. energy: -0.000 local terms energy: -156.135832 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -574.854244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.854244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.920026 (E_RNA) where: Base-Base interactions energy: -420.859 where: short stacking energy: -162.154 Base-Backbone interact. energy: -0.125 local terms energy: -153.935476 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -568.427201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.427201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.860345 (E_RNA) where: Base-Base interactions energy: -413.523 where: short stacking energy: -158.837 Base-Backbone interact. energy: -0.344 local terms energy: -154.993929 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -49.939 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: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -563.373078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.373078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.680989 (E_RNA) where: Base-Base interactions energy: -416.139 where: short stacking energy: -159.241 Base-Backbone interact. energy: -0.003 local terms energy: -147.538706 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -49.325 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: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -550.939155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.939155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.265129 (E_RNA) where: Base-Base interactions energy: -411.236 where: short stacking energy: -154.684 Base-Backbone interact. energy: -0.003 local terms energy: -140.026417 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -551.218215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.218215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.666537 (E_RNA) where: Base-Base interactions energy: -405.536 where: short stacking energy: -151.545 Base-Backbone interact. energy: -0.001 local terms energy: -146.129142 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -544.300254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.300254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.497932 (E_RNA) where: Base-Base interactions energy: -403.290 where: short stacking energy: -148.227 Base-Backbone interact. energy: -0.164 local terms energy: -141.043305 where: bonds (distance) C4'-P energy: -11.852 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -533.864939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.864939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.366301 (E_RNA) where: Base-Base interactions energy: -384.416 where: short stacking energy: -143.333 Base-Backbone interact. energy: -0.024 local terms energy: -150.091007 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -590.644860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.644860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.849082 (E_RNA) where: Base-Base interactions energy: -425.795 where: short stacking energy: -158.909 Base-Backbone interact. energy: -0.001 local terms energy: -165.052402 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -596.707672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.707672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.750660 (E_RNA) where: Base-Base interactions energy: -429.118 where: short stacking energy: -163.494 Base-Backbone interact. energy: -0.010 local terms energy: -167.621952 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -51.968 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -586.266816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.266816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.334331 (E_RNA) where: Base-Base interactions energy: -420.624 where: short stacking energy: -159.926 Base-Backbone interact. energy: -0.001 local terms energy: -165.708782 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -51.843 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: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -566.022602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.022602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.312453 (E_RNA) where: Base-Base interactions energy: -408.587 where: short stacking energy: -155.721 Base-Backbone interact. energy: -0.001 local terms energy: -157.724921 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -579.579508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.579508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.759551 (E_RNA) where: Base-Base interactions energy: -410.914 where: short stacking energy: -154.482 Base-Backbone interact. energy: -0.005 local terms energy: -168.840354 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -560.609272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.609272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.085926 (E_RNA) where: Base-Base interactions energy: -406.503 where: short stacking energy: -153.360 Base-Backbone interact. energy: -0.007 local terms energy: -154.575408 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -48.531 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: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -554.525837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.525837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.205879 (E_RNA) where: Base-Base interactions energy: -403.542 where: short stacking energy: -151.608 Base-Backbone interact. energy: -0.006 local terms energy: -151.657450 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -550.998526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.998526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.205400 (E_RNA) where: Base-Base interactions energy: -407.469 where: short stacking energy: -152.831 Base-Backbone interact. energy: -0.630 local terms energy: -143.105782 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -45.692 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: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -540.284720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.284720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.724939 (E_RNA) where: Base-Base interactions energy: -401.097 where: short stacking energy: -152.741 Base-Backbone interact. energy: -0.009 local terms energy: -139.618832 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -49.186 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: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -524.646242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.646242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.297240 (E_RNA) where: Base-Base interactions energy: -393.965 where: short stacking energy: -150.667 Base-Backbone interact. energy: -0.002 local terms energy: -131.632298 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -600.313487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.313487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.341725 (E_RNA) where: Base-Base interactions energy: -439.259 where: short stacking energy: -168.823 Base-Backbone interact. energy: -0.001 local terms energy: -161.082269 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -50.888 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: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -589.404187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.404187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.181920 (E_RNA) where: Base-Base interactions energy: -426.528 where: short stacking energy: -164.094 Base-Backbone interact. energy: -0.122 local terms energy: -163.531722 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -33.853 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -49.721 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: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -580.550488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.550488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.667176 (E_RNA) where: Base-Base interactions energy: -425.413 where: short stacking energy: -158.637 Base-Backbone interact. energy: -0.036 local terms energy: -155.219023 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -581.916815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.916815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.217378 (E_RNA) where: Base-Base interactions energy: -420.241 where: short stacking energy: -158.367 Base-Backbone interact. energy: -0.001 local terms energy: -161.975205 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -577.301510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.301510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.408033 (E_RNA) where: Base-Base interactions energy: -425.281 where: short stacking energy: -165.286 Base-Backbone interact. energy: -0.006 local terms energy: -152.121343 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -50.747 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: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -567.845031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.845031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.018649 (E_RNA) where: Base-Base interactions energy: -416.041 where: short stacking energy: -160.080 Base-Backbone interact. energy: -0.280 local terms energy: -151.698512 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -48.428 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: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -553.852126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.852126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.114493 (E_RNA) where: Base-Base interactions energy: -403.160 where: short stacking energy: -150.149 Base-Backbone interact. energy: -0.001 local terms energy: -150.953580 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -551.805579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.805579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.039757 (E_RNA) where: Base-Base interactions energy: -403.556 where: short stacking energy: -151.591 Base-Backbone interact. energy: -0.003 local terms energy: -148.481078 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -49.661 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: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -545.907024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.907024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.225880 (E_RNA) where: Base-Base interactions energy: -402.325 where: short stacking energy: -149.763 Base-Backbone interact. energy: -0.003 local terms energy: -143.897984 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -48.936 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: 10, replica: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -519.429805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.429805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.055827 (E_RNA) where: Base-Base interactions energy: -393.424 where: short stacking energy: -147.834 Base-Backbone interact. energy: -0.017 local terms energy: -128.939006 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.324 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -594.476163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.476163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.532551 (E_RNA) where: Base-Base interactions energy: -438.109 where: short stacking energy: -165.567 Base-Backbone interact. energy: -0.002 local terms energy: -156.421284 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -577.385446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.385446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.429478 (E_RNA) where: Base-Base interactions energy: -427.409 where: short stacking energy: -158.448 Base-Backbone interact. energy: -0.009 local terms energy: -150.011546 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -48.865 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: 3, replica: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -582.303321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.303321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.550027 (E_RNA) where: Base-Base interactions energy: -428.664 where: short stacking energy: -161.707 Base-Backbone interact. energy: -0.010 local terms energy: -153.875722 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -51.502 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: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -571.143221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.143221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.559520 (E_RNA) where: Base-Base interactions energy: -421.291 where: short stacking energy: -160.300 Base-Backbone interact. energy: -0.027 local terms energy: -150.241116 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -50.290 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: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -574.085224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.085224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.294615 (E_RNA) where: Base-Base interactions energy: -428.765 where: short stacking energy: -162.635 Base-Backbone interact. energy: -0.041 local terms energy: -145.615081 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -577.494032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.494032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.754723 (E_RNA) where: Base-Base interactions energy: -419.819 where: short stacking energy: -158.869 Base-Backbone interact. energy: -0.123 local terms energy: -157.813283 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -51.158 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: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -555.270154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.270154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.455618 (E_RNA) where: Base-Base interactions energy: -407.180 where: short stacking energy: -151.000 Base-Backbone interact. energy: -0.002 local terms energy: -148.273803 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -51.010 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: 8, replica: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -563.600848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.600848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.040445 (E_RNA) where: Base-Base interactions energy: -419.214 where: short stacking energy: -157.226 Base-Backbone interact. energy: -0.002 local terms energy: -144.823945 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -539.800946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.800946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.116101 (E_RNA) where: Base-Base interactions energy: -392.995 where: short stacking energy: -147.497 Base-Backbone interact. energy: -0.000 local terms energy: -147.422551 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -519.092313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.092313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.010387 (E_RNA) where: Base-Base interactions energy: -386.243 where: short stacking energy: -147.679 Base-Backbone interact. energy: -0.243 local terms energy: -133.524164 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -47.326 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: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -606.097259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.097259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.230511 (E_RNA) where: Base-Base interactions energy: -431.358 where: short stacking energy: -165.177 Base-Backbone interact. energy: -0.127 local terms energy: -174.745515 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -591.570915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.570915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.627379 (E_RNA) where: Base-Base interactions energy: -433.969 where: short stacking energy: -166.147 Base-Backbone interact. energy: -0.001 local terms energy: -157.657491 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -49.026 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: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -587.361446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.361446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.498289 (E_RNA) where: Base-Base interactions energy: -421.899 where: short stacking energy: -159.907 Base-Backbone interact. energy: -0.002 local terms energy: -165.597199 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -48.234 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: 4, replica: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -576.295938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.295938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.693952 (E_RNA) where: Base-Base interactions energy: -425.541 where: short stacking energy: -158.062 Base-Backbone interact. energy: -0.324 local terms energy: -150.828846 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -50.474 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: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -573.413897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.413897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.625948 (E_RNA) where: Base-Base interactions energy: -426.745 where: short stacking energy: -162.789 Base-Backbone interact. energy: -0.002 local terms energy: -146.878346 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -49.944 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: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -561.820204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.820204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.002644 (E_RNA) where: Base-Base interactions energy: -410.740 where: short stacking energy: -152.964 Base-Backbone interact. energy: -0.003 local terms energy: -151.259570 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -49.316 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: 7, replica: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -565.147114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.147114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.289421 (E_RNA) where: Base-Base interactions energy: -421.001 where: short stacking energy: -161.940 Base-Backbone interact. energy: -0.001 local terms energy: -144.287500 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -551.664149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.664149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.900057 (E_RNA) where: Base-Base interactions energy: -412.432 where: short stacking energy: -154.679 Base-Backbone interact. energy: -0.043 local terms energy: -139.425579 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -524.403388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.403388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.671648 (E_RNA) where: Base-Base interactions energy: -391.739 where: short stacking energy: -144.283 Base-Backbone interact. energy: -0.003 local terms energy: -133.911921 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -521.547492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.547492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.464054 (E_RNA) where: Base-Base interactions energy: -380.703 where: short stacking energy: -150.308 Base-Backbone interact. energy: -0.001 local terms energy: -141.759642 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -44.453 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: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -597.287703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.287703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.894066 (E_RNA) where: Base-Base interactions energy: -424.324 where: short stacking energy: -167.727 Base-Backbone interact. energy: -0.001 local terms energy: -173.568762 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -51.798 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -592.982522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.982522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.052948 (E_RNA) where: Base-Base interactions energy: -431.301 where: short stacking energy: -160.737 Base-Backbone interact. energy: -0.001 local terms energy: -161.751281 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -588.122142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.122142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.577570 (E_RNA) where: Base-Base interactions energy: -429.635 where: short stacking energy: -164.255 Base-Backbone interact. energy: -0.003 local terms energy: -158.939580 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -581.615384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.615384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.896492 (E_RNA) where: Base-Base interactions energy: -424.981 where: short stacking energy: -165.479 Base-Backbone interact. energy: -0.001 local terms energy: -156.915118 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -50.883 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -580.553363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.553363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.709316 (E_RNA) where: Base-Base interactions energy: -425.565 where: short stacking energy: -159.311 Base-Backbone interact. energy: -0.042 local terms energy: -155.594138 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -563.885450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.885450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.234461 (E_RNA) where: Base-Base interactions energy: -414.421 where: short stacking energy: -159.128 Base-Backbone interact. energy: -0.201 local terms energy: -149.612475 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -46.754 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -550.571082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.571082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.058854 (E_RNA) where: Base-Base interactions energy: -403.153 where: short stacking energy: -156.530 Base-Backbone interact. energy: -0.197 local terms energy: -147.708720 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -50.057 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: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -549.423419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.423419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.588815 (E_RNA) where: Base-Base interactions energy: -399.572 where: short stacking energy: -152.022 Base-Backbone interact. energy: -0.000 local terms energy: -151.280804 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -548.917266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.917266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.853579 (E_RNA) where: Base-Base interactions energy: -411.304 where: short stacking energy: -160.497 Base-Backbone interact. energy: -0.001 local terms energy: -138.548785 where: bonds (distance) C4'-P energy: -13.491 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -47.608 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: 10, replica: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -522.255125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.255125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.880448 (E_RNA) where: Base-Base interactions energy: -393.891 where: short stacking energy: -149.872 Base-Backbone interact. energy: -0.869 local terms energy: -128.120590 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -45.913 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: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -596.296216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.296216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.549344 (E_RNA) where: Base-Base interactions energy: -433.501 where: short stacking energy: -171.621 Base-Backbone interact. energy: -0.012 local terms energy: -163.036459 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -595.371598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.371598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.548312 (E_RNA) where: Base-Base interactions energy: -434.042 where: short stacking energy: -170.725 Base-Backbone interact. energy: -0.000 local terms energy: -161.505925 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -48.712 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -582.763037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.763037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.924570 (E_RNA) where: Base-Base interactions energy: -422.329 where: short stacking energy: -158.351 Base-Backbone interact. energy: -0.003 local terms energy: -160.592840 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -565.453008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.453008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.737546 (E_RNA) where: Base-Base interactions energy: -417.555 where: short stacking energy: -156.580 Base-Backbone interact. energy: -0.025 local terms energy: -148.157711 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -48.951 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: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -563.358289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.358289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.855782 (E_RNA) where: Base-Base interactions energy: -413.663 where: short stacking energy: -158.535 Base-Backbone interact. energy: -0.415 local terms energy: -150.081302 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -570.630715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.630715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.889577 (E_RNA) where: Base-Base interactions energy: -414.631 where: short stacking energy: -157.718 Base-Backbone interact. energy: -0.001 local terms energy: -156.907395 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -561.025655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.025655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.165114 (E_RNA) where: Base-Base interactions energy: -408.479 where: short stacking energy: -151.991 Base-Backbone interact. energy: -0.001 local terms energy: -152.685436 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -540.146612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.146612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.613529 (E_RNA) where: Base-Base interactions energy: -392.358 where: short stacking energy: -148.568 Base-Backbone interact. energy: -0.003 local terms energy: -148.253120 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -50.652 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: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -532.315786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.315786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.969849 (E_RNA) where: Base-Base interactions energy: -385.452 where: short stacking energy: -143.866 Base-Backbone interact. energy: -0.006 local terms energy: -147.512108 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -521.339258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.339258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.228468 (E_RNA) where: Base-Base interactions energy: -377.691 where: short stacking energy: -143.617 Base-Backbone interact. energy: -0.001 local terms energy: -144.991156 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -21.186 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -599.214318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.214318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.413783 (E_RNA) where: Base-Base interactions energy: -434.450 where: short stacking energy: -165.878 Base-Backbone interact. energy: -0.001 local terms energy: -164.962547 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -594.547946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.547946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.591638 (E_RNA) where: Base-Base interactions energy: -436.561 where: short stacking energy: -169.440 Base-Backbone interact. energy: -0.001 local terms energy: -158.029254 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -52.500 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: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -600.950393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.950393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.155467 (E_RNA) where: Base-Base interactions energy: -433.858 where: short stacking energy: -165.502 Base-Backbone interact. energy: 0.653 local terms energy: -167.950524 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -52.424 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -568.899855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.899855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.083962 (E_RNA) where: Base-Base interactions energy: -417.610 where: short stacking energy: -161.191 Base-Backbone interact. energy: -0.003 local terms energy: -151.470746 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -570.142562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.142562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.252492 (E_RNA) where: Base-Base interactions energy: -421.041 where: short stacking energy: -161.907 Base-Backbone interact. energy: -0.002 local terms energy: -149.511806 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -562.055666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.055666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.432014 (E_RNA) where: Base-Base interactions energy: -407.331 where: short stacking energy: -156.323 Base-Backbone interact. energy: -0.002 local terms energy: -155.098294 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -563.653772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.653772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.714414 (E_RNA) where: Base-Base interactions energy: -414.939 where: short stacking energy: -157.543 Base-Backbone interact. energy: -0.003 local terms energy: -148.772913 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -552.749650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.749650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.100753 (E_RNA) where: Base-Base interactions energy: -410.538 where: short stacking energy: -151.481 Base-Backbone interact. energy: -0.017 local terms energy: -144.280483 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.734 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -528.846292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.846292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.134973 (E_RNA) where: Base-Base interactions energy: -386.713 where: short stacking energy: -133.843 Base-Backbone interact. energy: -0.003 local terms energy: -142.418239 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -44.352 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: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -526.636509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.636509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.140980 (E_RNA) where: Base-Base interactions energy: -395.523 where: short stacking energy: -147.700 Base-Backbone interact. energy: -0.010 local terms energy: -131.608299 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -47.553 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: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -600.267788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.267788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.400992 (E_RNA) where: Base-Base interactions energy: -431.990 where: short stacking energy: -159.026 Base-Backbone interact. energy: -0.001 local terms energy: -168.409832 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -594.812868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.812868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.957590 (E_RNA) where: Base-Base interactions energy: -428.153 where: short stacking energy: -163.401 Base-Backbone interact. energy: -0.002 local terms energy: -166.803221 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -582.541336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.541336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.245741 (E_RNA) where: Base-Base interactions energy: -415.751 where: short stacking energy: -159.278 Base-Backbone interact. energy: -0.000 local terms energy: -167.494146 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -572.503948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.503948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.793437 (E_RNA) where: Base-Base interactions energy: -418.269 where: short stacking energy: -158.530 Base-Backbone interact. energy: 0.937 local terms energy: -155.461228 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -568.048969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.048969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.912188 (E_RNA) where: Base-Base interactions energy: -421.908 where: short stacking energy: -162.240 Base-Backbone interact. energy: -0.039 local terms energy: -146.964866 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -49.429 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: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -572.832938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.832938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.069858 (E_RNA) where: Base-Base interactions energy: -416.828 where: short stacking energy: -158.415 Base-Backbone interact. energy: -0.000 local terms energy: -156.240994 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -549.354091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.354091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.841046 (E_RNA) where: Base-Base interactions energy: -399.864 where: short stacking energy: -147.554 Base-Backbone interact. energy: -0.239 local terms energy: -150.927886 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -44.359 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -554.931269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.931269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.642774 (E_RNA) where: Base-Base interactions energy: -411.446 where: short stacking energy: -157.560 Base-Backbone interact. energy: -0.004 local terms energy: -144.192858 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -536.168448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.168448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.607048 (E_RNA) where: Base-Base interactions energy: -397.684 where: short stacking energy: -142.784 Base-Backbone interact. energy: -0.006 local terms energy: -138.917189 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -48.382 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: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -507.712689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.712689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.151110 (E_RNA) where: Base-Base interactions energy: -381.124 where: short stacking energy: -138.730 Base-Backbone interact. energy: -0.015 local terms energy: -127.012323 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -12.069 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -43.226 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: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -600.062940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.062940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.393646 (E_RNA) where: Base-Base interactions energy: -433.522 where: short stacking energy: -162.064 Base-Backbone interact. energy: -0.043 local terms energy: -166.829124 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -590.386899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.386899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.559487 (E_RNA) where: Base-Base interactions energy: -436.951 where: short stacking energy: -165.774 Base-Backbone interact. energy: -0.001 local terms energy: -153.607572 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -47.639 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: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -581.171615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.171615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.265095 (E_RNA) where: Base-Base interactions energy: -421.055 where: short stacking energy: -154.700 Base-Backbone interact. energy: -0.002 local terms energy: -160.207818 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -572.691572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.691572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.869987 (E_RNA) where: Base-Base interactions energy: -427.886 where: short stacking energy: -161.247 Base-Backbone interact. energy: -0.003 local terms energy: -144.981128 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -589.531771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.531771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.960816 (E_RNA) where: Base-Base interactions energy: -427.727 where: short stacking energy: -166.573 Base-Backbone interact. energy: -0.007 local terms energy: -162.226796 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -52.275 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: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -568.276407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.276407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.550495 (E_RNA) where: Base-Base interactions energy: -418.475 where: short stacking energy: -157.918 Base-Backbone interact. energy: -0.478 local terms energy: -149.598338 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -571.962567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.962567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.149352 (E_RNA) where: Base-Base interactions energy: -409.043 where: short stacking energy: -152.926 Base-Backbone interact. energy: -0.009 local terms energy: -163.097760 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -46.977 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -547.277523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.277523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.750328 (E_RNA) where: Base-Base interactions energy: -394.449 where: short stacking energy: -152.398 Base-Backbone interact. energy: -0.000 local terms energy: -153.586347 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -542.941995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.941995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.173740 (E_RNA) where: Base-Base interactions energy: -406.269 where: short stacking energy: -152.160 Base-Backbone interact. energy: -0.036 local terms energy: -136.868722 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -534.844613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.844613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.126085 (E_RNA) where: Base-Base interactions energy: -385.477 where: short stacking energy: -144.370 Base-Backbone interact. energy: -0.491 local terms energy: -149.158636 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -46.155 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: 1, replica: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -600.388815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.388815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.547150 (E_RNA) where: Base-Base interactions energy: -424.567 where: short stacking energy: -161.207 Base-Backbone interact. energy: -0.000 local terms energy: -175.979815 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -33.312 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -599.752883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.752883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.929165 (E_RNA) where: Base-Base interactions energy: -436.449 where: short stacking energy: -164.899 Base-Backbone interact. energy: -0.000 local terms energy: -163.480403 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -51.701 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: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -592.285351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.285351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.363626 (E_RNA) where: Base-Base interactions energy: -423.624 where: short stacking energy: -165.853 Base-Backbone interact. energy: -0.172 local terms energy: -168.567127 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -571.879782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.879782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.130528 (E_RNA) where: Base-Base interactions energy: -419.863 where: short stacking energy: -158.763 Base-Backbone interact. energy: -0.282 local terms energy: -151.985372 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -49.128 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: 322 Temperature: 1.100000 Total energy: -573.243573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.243573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.470741 (E_RNA) where: Base-Base interactions energy: -419.442 where: short stacking energy: -160.672 Base-Backbone interact. energy: -0.002 local terms energy: -154.026454 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -51.726 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: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -561.617507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.617507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.981281 (E_RNA) where: Base-Base interactions energy: -418.966 where: short stacking energy: -163.783 Base-Backbone interact. energy: -0.002 local terms energy: -143.013044 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -554.006685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.006685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.579153 (E_RNA) where: Base-Base interactions energy: -405.720 where: short stacking energy: -150.755 Base-Backbone interact. energy: -0.004 local terms energy: -148.855176 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -551.515522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.515522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.982389 (E_RNA) where: Base-Base interactions energy: -401.854 where: short stacking energy: -153.252 Base-Backbone interact. energy: -0.238 local terms energy: -149.890343 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -47.887 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: 9, replica: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -542.781571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.781571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.215948 (E_RNA) where: Base-Base interactions energy: -402.117 where: short stacking energy: -150.071 Base-Backbone interact. energy: -0.001 local terms energy: -141.097984 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -525.351476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.351476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.057045 (E_RNA) where: Base-Base interactions energy: -396.528 where: short stacking energy: -149.697 Base-Backbone interact. energy: -0.316 local terms energy: -129.213674 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -44.123 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: 1, replica: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -601.941862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.941862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.029402 (E_RNA) where: Base-Base interactions energy: -430.863 where: short stacking energy: -159.522 Base-Backbone interact. energy: -0.001 local terms energy: -171.165699 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -51.095 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: 323 Temperature: 0.950000 Total energy: -596.220972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.220972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.335274 (E_RNA) where: Base-Base interactions energy: -430.965 where: short stacking energy: -164.475 Base-Backbone interact. energy: -0.000 local terms energy: -165.370281 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -50.730 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: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -591.287827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.287827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.690220 (E_RNA) where: Base-Base interactions energy: -423.609 where: short stacking energy: -163.718 Base-Backbone interact. energy: -0.001 local terms energy: -168.080139 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -579.545784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.545784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.850568 (E_RNA) where: Base-Base interactions energy: -426.020 where: short stacking energy: -162.605 Base-Backbone interact. energy: -0.001 local terms energy: -154.218621 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -578.623175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.623175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.759964 (E_RNA) where: Base-Base interactions energy: -426.902 where: short stacking energy: -162.807 Base-Backbone interact. energy: -0.001 local terms energy: -153.150591 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -559.860488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.860488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.293767 (E_RNA) where: Base-Base interactions energy: -408.131 where: short stacking energy: -155.819 Base-Backbone interact. energy: -0.123 local terms energy: -152.039758 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -28.686 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -558.739147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.739147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.799509 (E_RNA) where: Base-Base interactions energy: -418.826 where: short stacking energy: -156.237 Base-Backbone interact. energy: -0.001 local terms energy: -139.971627 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -551.720014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.720014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.182312 (E_RNA) where: Base-Base interactions energy: -401.630 where: short stacking energy: -146.270 Base-Backbone interact. energy: -0.002 local terms energy: -150.550042 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -543.496024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.496024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.165849 (E_RNA) where: Base-Base interactions energy: -404.334 where: short stacking energy: -150.348 Base-Backbone interact. energy: -0.003 local terms energy: -139.829186 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -538.394512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.394512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.735425 (E_RNA) where: Base-Base interactions energy: -397.919 where: short stacking energy: -150.697 Base-Backbone interact. energy: -0.004 local terms energy: -140.812481 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -50.062 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: 1, replica: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -600.407260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.407260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.539071 (E_RNA) where: Base-Base interactions energy: -438.096 where: short stacking energy: -166.455 Base-Backbone interact. energy: -0.003 local terms energy: -162.439870 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -50.214 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: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -591.126733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.126733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.256056 (E_RNA) where: Base-Base interactions energy: -427.351 where: short stacking energy: -163.429 Base-Backbone interact. energy: -0.123 local terms energy: -163.782688 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -50.550 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: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -588.442038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.442038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.787237 (E_RNA) where: Base-Base interactions energy: -423.196 where: short stacking energy: -161.834 Base-Backbone interact. energy: -0.000 local terms energy: -165.591164 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -52.611 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: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -570.523932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.523932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.650594 (E_RNA) where: Base-Base interactions energy: -420.986 where: short stacking energy: -160.457 Base-Backbone interact. energy: -0.001 local terms energy: -149.663605 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -46.862 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: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -569.913100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.913100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.064253 (E_RNA) where: Base-Base interactions energy: -420.795 where: short stacking energy: -161.645 Base-Backbone interact. energy: -0.048 local terms energy: -149.220926 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -557.108380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.108380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.194165 (E_RNA) where: Base-Base interactions energy: -410.786 where: short stacking energy: -160.441 Base-Backbone interact. energy: -0.001 local terms energy: -147.407286 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -553.733289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.733289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.150520 (E_RNA) where: Base-Base interactions energy: -409.243 where: short stacking energy: -155.186 Base-Backbone interact. energy: -0.280 local terms energy: -144.628359 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -550.684785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.684785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.881528 (E_RNA) where: Base-Base interactions energy: -401.505 where: short stacking energy: -150.800 Base-Backbone interact. energy: 1.023 local terms energy: -150.399016 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -545.233162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.233162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.748063 (E_RNA) where: Base-Base interactions energy: -397.271 where: short stacking energy: -150.343 Base-Backbone interact. energy: -0.012 local terms energy: -148.464847 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -514.339348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.339348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.635558 (E_RNA) where: Base-Base interactions energy: -385.732 where: short stacking energy: -143.861 Base-Backbone interact. energy: -0.001 local terms energy: -128.902352 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -16.031 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -45.107 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: 1, replica: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -597.947099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.947099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.259095 (E_RNA) where: Base-Base interactions energy: -428.065 where: short stacking energy: -161.728 Base-Backbone interact. energy: -0.001 local terms energy: -170.192469 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -595.266116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.266116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.456036 (E_RNA) where: Base-Base interactions energy: -422.991 where: short stacking energy: -163.042 Base-Backbone interact. energy: -0.001 local terms energy: -172.464346 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -50.967 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: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -584.927333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.927333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.160641 (E_RNA) where: Base-Base interactions energy: -422.534 where: short stacking energy: -156.435 Base-Backbone interact. energy: -0.001 local terms energy: -162.626029 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -51.786 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: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -567.208016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.208016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.498790 (E_RNA) where: Base-Base interactions energy: -410.690 where: short stacking energy: -157.005 Base-Backbone interact. energy: -0.013 local terms energy: -156.795814 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -569.893107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.893107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.931194 (E_RNA) where: Base-Base interactions energy: -421.863 where: short stacking energy: -160.440 Base-Backbone interact. energy: -0.001 local terms energy: -148.067838 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -562.572827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.572827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.619464 (E_RNA) where: Base-Base interactions energy: -416.799 where: short stacking energy: -153.768 Base-Backbone interact. energy: -0.217 local terms energy: -145.603737 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -44.567 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: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -555.502976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.502976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.890821 (E_RNA) where: Base-Base interactions energy: -408.252 where: short stacking energy: -156.666 Base-Backbone interact. energy: -0.015 local terms energy: -147.624190 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -49.476 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: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -548.420064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.420064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.626117 (E_RNA) where: Base-Base interactions energy: -403.189 where: short stacking energy: -150.091 Base-Backbone interact. energy: -0.020 local terms energy: -145.417522 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -555.544720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.544720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.071590 (E_RNA) where: Base-Base interactions energy: -408.279 where: short stacking energy: -152.921 Base-Backbone interact. energy: -0.001 local terms energy: -147.791338 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -527.783411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.783411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.445915 (E_RNA) where: Base-Base interactions energy: -392.640 where: short stacking energy: -150.886 Base-Backbone interact. energy: -0.126 local terms energy: -135.680372 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -49.681 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: 1, replica: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -609.338529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.338529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.386037 (E_RNA) where: Base-Base interactions energy: -435.982 where: short stacking energy: -165.264 Base-Backbone interact. energy: -0.003 local terms energy: -173.400879 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -52.457 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: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -594.098158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.098158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.239594 (E_RNA) where: Base-Base interactions energy: -441.199 where: short stacking energy: -172.202 Base-Backbone interact. energy: -0.163 local terms energy: -152.877275 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -51.173 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: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -581.002595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.002595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.249605 (E_RNA) where: Base-Base interactions energy: -421.297 where: short stacking energy: -158.837 Base-Backbone interact. energy: -0.007 local terms energy: -159.945041 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -48.426 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: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -568.321702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.321702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.460698 (E_RNA) where: Base-Base interactions energy: -415.612 where: short stacking energy: -162.679 Base-Backbone interact. energy: -0.001 local terms energy: -152.847724 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -570.159197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.159197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.430146 (E_RNA) where: Base-Base interactions energy: -419.904 where: short stacking energy: -159.637 Base-Backbone interact. energy: -0.122 local terms energy: -150.403930 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -560.000982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.000982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.417702 (E_RNA) where: Base-Base interactions energy: -404.989 where: short stacking energy: -152.066 Base-Backbone interact. energy: -0.125 local terms energy: -155.304321 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -562.181643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.181643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.311239 (E_RNA) where: Base-Base interactions energy: -420.827 where: short stacking energy: -159.490 Base-Backbone interact. energy: -0.167 local terms energy: -141.317590 where: bonds (distance) C4'-P energy: -13.728 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -548.264401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.264401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.809504 (E_RNA) where: Base-Base interactions energy: -406.465 where: short stacking energy: -152.175 Base-Backbone interact. energy: -0.009 local terms energy: -142.335826 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -45.573 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -545.518535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.518535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.130242 (E_RNA) where: Base-Base interactions energy: -400.024 where: short stacking energy: -152.319 Base-Backbone interact. energy: -0.008 local terms energy: -146.098229 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -46.974 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -517.796986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.796986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.750780 (E_RNA) where: Base-Base interactions energy: -387.877 where: short stacking energy: -146.105 Base-Backbone interact. energy: -0.004 local terms energy: -130.869727 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -45.501 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -602.266805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.266805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.384389 (E_RNA) where: Base-Base interactions energy: -435.448 where: short stacking energy: -167.460 Base-Backbone interact. energy: -0.000 local terms energy: -166.936417 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -28.514 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -589.262516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.262516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.633313 (E_RNA) where: Base-Base interactions energy: -432.375 where: short stacking energy: -169.130 Base-Backbone interact. energy: -0.002 local terms energy: -157.256206 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -50.676 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: 327 Temperature: 1.000000 Total energy: -585.687898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.687898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.894715 (E_RNA) where: Base-Base interactions energy: -433.253 where: short stacking energy: -165.579 Base-Backbone interact. energy: -0.005 local terms energy: -152.636169 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -49.635 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: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -576.392757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.392757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.058936 (E_RNA) where: Base-Base interactions energy: -421.333 where: short stacking energy: -162.436 Base-Backbone interact. energy: -0.002 local terms energy: -155.724095 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -568.678138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.678138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.184562 (E_RNA) where: Base-Base interactions energy: -408.718 where: short stacking energy: -156.725 Base-Backbone interact. energy: -0.000 local terms energy: -160.465873 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -47.732 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: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -573.423222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.423222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.595305 (E_RNA) where: Base-Base interactions energy: -414.203 where: short stacking energy: -156.064 Base-Backbone interact. energy: -0.128 local terms energy: -159.264771 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -49.061 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: 7, replica: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -553.258306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.258306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.478441 (E_RNA) where: Base-Base interactions energy: -423.505 where: short stacking energy: -161.164 Base-Backbone interact. energy: -0.002 local terms energy: -129.970863 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -550.480517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.480517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.724008 (E_RNA) where: Base-Base interactions energy: -414.132 where: short stacking energy: -160.685 Base-Backbone interact. energy: -0.080 local terms energy: -136.512086 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -46.363 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -539.890944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.890944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.287092 (E_RNA) where: Base-Base interactions energy: -407.136 where: short stacking energy: -154.786 Base-Backbone interact. energy: -0.007 local terms energy: -133.143959 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -48.094 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: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -528.750019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.750019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.364097 (E_RNA) where: Base-Base interactions energy: -393.780 where: short stacking energy: -146.403 Base-Backbone interact. energy: -0.006 local terms energy: -135.578746 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -47.594 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: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -593.853603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.853603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.009019 (E_RNA) where: Base-Base interactions energy: -432.484 where: short stacking energy: -160.259 Base-Backbone interact. energy: -0.001 local terms energy: -161.523989 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -595.755470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.755470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.814368 (E_RNA) where: Base-Base interactions energy: -433.980 where: short stacking energy: -165.716 Base-Backbone interact. energy: -0.001 local terms energy: -161.832852 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -579.781225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.781225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.961663 (E_RNA) where: Base-Base interactions energy: -431.321 where: short stacking energy: -164.616 Base-Backbone interact. energy: -0.004 local terms energy: -148.636438 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -572.124842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.124842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.305200 (E_RNA) where: Base-Base interactions energy: -411.012 where: short stacking energy: -152.556 Base-Backbone interact. energy: -0.000 local terms energy: -161.293339 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -566.112782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.112782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.788063 (E_RNA) where: Base-Base interactions energy: -407.083 where: short stacking energy: -152.912 Base-Backbone interact. energy: -0.000 local terms energy: -159.705024 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -570.444873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.444873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.806313 (E_RNA) where: Base-Base interactions energy: -417.380 where: short stacking energy: -159.714 Base-Backbone interact. energy: -0.002 local terms energy: -153.424552 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -562.154490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.154490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.917358 (E_RNA) where: Base-Base interactions energy: -409.055 where: short stacking energy: -161.061 Base-Backbone interact. energy: -0.001 local terms energy: -153.860827 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -48.882 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: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -552.853062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.853062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.208434 (E_RNA) where: Base-Base interactions energy: -413.079 where: short stacking energy: -153.596 Base-Backbone interact. energy: -0.001 local terms energy: -140.128376 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -11.646 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -46.093 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: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -533.276605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.276605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.128482 (E_RNA) where: Base-Base interactions energy: -396.840 where: short stacking energy: -150.805 Base-Backbone interact. energy: -0.005 local terms energy: -137.283458 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -534.699337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.699337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.312011 (E_RNA) where: Base-Base interactions energy: -395.083 where: short stacking energy: -145.755 Base-Backbone interact. energy: -0.000 local terms energy: -140.228212 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -46.151 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: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -592.944553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.944553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.092102 (E_RNA) where: Base-Base interactions energy: -430.056 where: short stacking energy: -161.374 Base-Backbone interact. energy: -0.000 local terms energy: -163.036072 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -52.095 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: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -580.526131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.526131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.649870 (E_RNA) where: Base-Base interactions energy: -422.334 where: short stacking energy: -161.353 Base-Backbone interact. energy: -0.126 local terms energy: -158.189797 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -585.245340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.245340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.388186 (E_RNA) where: Base-Base interactions energy: -423.456 where: short stacking energy: -163.798 Base-Backbone interact. energy: -0.282 local terms energy: -161.649678 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -51.775 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -579.847182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.847182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.023789 (E_RNA) where: Base-Base interactions energy: -419.491 where: short stacking energy: -157.059 Base-Backbone interact. energy: -0.043 local terms energy: -160.490124 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -576.957352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.957352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.193024 (E_RNA) where: Base-Base interactions energy: -426.709 where: short stacking energy: -166.495 Base-Backbone interact. energy: -0.000 local terms energy: -150.483617 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -563.638874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.638874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.814918 (E_RNA) where: Base-Base interactions energy: -408.182 where: short stacking energy: -157.542 Base-Backbone interact. energy: -0.001 local terms energy: -155.631411 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -563.200497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.200497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.421930 (E_RNA) where: Base-Base interactions energy: -420.873 where: short stacking energy: -157.973 Base-Backbone interact. energy: -0.001 local terms energy: -142.548629 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -549.258846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.258846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.508344 (E_RNA) where: Base-Base interactions energy: -404.507 where: short stacking energy: -150.004 Base-Backbone interact. energy: -0.001 local terms energy: -145.001211 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -46.369 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -540.964065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.964065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.142463 (E_RNA) where: Base-Base interactions energy: -397.049 where: short stacking energy: -145.149 Base-Backbone interact. energy: -0.156 local terms energy: -143.936739 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -45.061 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: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -530.663686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.663686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.998428 (E_RNA) where: Base-Base interactions energy: -383.229 where: short stacking energy: -144.232 Base-Backbone interact. energy: -0.001 local terms energy: -147.768412 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -46.678 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: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -591.049347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.049347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.387075 (E_RNA) where: Base-Base interactions energy: -424.521 where: short stacking energy: -165.313 Base-Backbone interact. energy: -0.243 local terms energy: -166.622737 where: bonds (distance) C4'-P energy: -33.455 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -579.445866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.445866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.696964 (E_RNA) where: Base-Base interactions energy: -422.414 where: short stacking energy: -158.650 Base-Backbone interact. energy: -0.004 local terms energy: -157.278685 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -591.303108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.303108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.448335 (E_RNA) where: Base-Base interactions energy: -427.872 where: short stacking energy: -161.976 Base-Backbone interact. energy: -0.000 local terms energy: -163.576552 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -584.644210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.644210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.158743 (E_RNA) where: Base-Base interactions energy: -419.202 where: short stacking energy: -157.670 Base-Backbone interact. energy: -0.001 local terms energy: -165.956177 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -573.132804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.132804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.534792 (E_RNA) where: Base-Base interactions energy: -421.487 where: short stacking energy: -161.601 Base-Backbone interact. energy: -0.008 local terms energy: -152.040133 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -51.013 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: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -562.268088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.268088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.427508 (E_RNA) where: Base-Base interactions energy: -419.883 where: short stacking energy: -158.072 Base-Backbone interact. energy: -0.001 local terms energy: -142.543907 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -49.278 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: 7, replica: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -553.168361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.168361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.598343 (E_RNA) where: Base-Base interactions energy: -408.352 where: short stacking energy: -151.251 Base-Backbone interact. energy: -0.001 local terms energy: -145.244852 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -552.633063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.633063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.213976 (E_RNA) where: Base-Base interactions energy: -394.155 where: short stacking energy: -145.406 Base-Backbone interact. energy: -0.000 local terms energy: -159.058355 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -537.906436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.906436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.235162 (E_RNA) where: Base-Base interactions energy: -398.055 where: short stacking energy: -149.321 Base-Backbone interact. energy: -0.001 local terms energy: -140.179035 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -521.405528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.405528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.838522 (E_RNA) where: Base-Base interactions energy: -394.540 where: short stacking energy: -149.814 Base-Backbone interact. energy: -0.004 local terms energy: -127.294057 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -46.635 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: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -589.456526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.456526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.614406 (E_RNA) where: Base-Base interactions energy: -431.160 where: short stacking energy: -163.550 Base-Backbone interact. energy: -0.001 local terms energy: -158.453281 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -593.082496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.082496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.371714 (E_RNA) where: Base-Base interactions energy: -434.583 where: short stacking energy: -167.511 Base-Backbone interact. energy: -0.001 local terms energy: -158.787559 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -50.226 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: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -582.345964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.345964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.620279 (E_RNA) where: Base-Base interactions energy: -415.144 where: short stacking energy: -159.973 Base-Backbone interact. energy: -0.002 local terms energy: -167.473733 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -52.037 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -578.704466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.704466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.061142 (E_RNA) where: Base-Base interactions energy: -426.201 where: short stacking energy: -166.299 Base-Backbone interact. energy: -0.000 local terms energy: -152.859657 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -49.307 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: 5, replica: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -573.328099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.328099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.673850 (E_RNA) where: Base-Base interactions energy: -415.261 where: short stacking energy: -160.444 Base-Backbone interact. energy: -0.001 local terms energy: -158.411714 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -50.808 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: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -571.622228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.622228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.848861 (E_RNA) where: Base-Base interactions energy: -418.068 where: short stacking energy: -160.990 Base-Backbone interact. energy: -0.002 local terms energy: -153.778901 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -543.882318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.882318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.067161 (E_RNA) where: Base-Base interactions energy: -397.721 where: short stacking energy: -158.117 Base-Backbone interact. energy: -0.001 local terms energy: -147.345484 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -536.315056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.315056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.881120 (E_RNA) where: Base-Base interactions energy: -389.798 where: short stacking energy: -151.914 Base-Backbone interact. energy: -0.635 local terms energy: -146.448360 where: bonds (distance) C4'-P energy: -12.598 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -557.151121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.151121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.384352 (E_RNA) where: Base-Base interactions energy: -402.102 where: short stacking energy: -154.106 Base-Backbone interact. energy: -0.001 local terms energy: -155.281307 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -533.051756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.051756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.817780 (E_RNA) where: Base-Base interactions energy: -403.705 where: short stacking energy: -150.333 Base-Backbone interact. energy: -0.007 local terms energy: -130.106034 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -47.430 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: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -601.606731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.606731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.673514 (E_RNA) where: Base-Base interactions energy: -432.007 where: short stacking energy: -164.856 Base-Backbone interact. energy: -0.007 local terms energy: -169.659346 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -52.903 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -585.086036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.086036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.183819 (E_RNA) where: Base-Base interactions energy: -425.500 where: short stacking energy: -160.712 Base-Backbone interact. energy: -0.011 local terms energy: -159.673018 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -48.667 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: 3, replica: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -586.375927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.375927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.425531 (E_RNA) where: Base-Base interactions energy: -435.397 where: short stacking energy: -165.557 Base-Backbone interact. energy: -0.002 local terms energy: -151.026267 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -577.161455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.161455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.462237 (E_RNA) where: Base-Base interactions energy: -429.389 where: short stacking energy: -162.752 Base-Backbone interact. energy: -0.002 local terms energy: -148.071133 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -571.739069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.739069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.899502 (E_RNA) where: Base-Base interactions energy: -421.720 where: short stacking energy: -162.553 Base-Backbone interact. energy: -0.242 local terms energy: -149.937690 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -571.611756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.611756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.660992 (E_RNA) where: Base-Base interactions energy: -422.460 where: short stacking energy: -159.886 Base-Backbone interact. energy: -0.002 local terms energy: -149.199668 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -50.537 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: 7, replica: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -558.781144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.781144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.643486 (E_RNA) where: Base-Base interactions energy: -399.812 where: short stacking energy: -152.240 Base-Backbone interact. energy: -0.000 local terms energy: -159.967259 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -538.189029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.189029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.579525 (E_RNA) where: Base-Base interactions energy: -401.453 where: short stacking energy: -148.914 Base-Backbone interact. energy: -0.014 local terms energy: -137.113344 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -45.753 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -534.699790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.699790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.079422 (E_RNA) where: Base-Base interactions energy: -390.304 where: short stacking energy: -142.010 Base-Backbone interact. energy: -0.001 local terms energy: -144.774682 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -49.996 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: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -550.309395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.309395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.621665 (E_RNA) where: Base-Base interactions energy: -416.317 where: short stacking energy: -155.389 Base-Backbone interact. energy: -0.002 local terms energy: -134.357326 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -610.122410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.122410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.415126 (E_RNA) where: Base-Base interactions energy: -439.824 where: short stacking energy: -169.298 Base-Backbone interact. energy: -0.001 local terms energy: -170.589925 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -49.134 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: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -598.093732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.093732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.251561 (E_RNA) where: Base-Base interactions energy: -437.021 where: short stacking energy: -166.843 Base-Backbone interact. energy: -0.004 local terms energy: -161.227272 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -50.075 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: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -582.651925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.651925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.766133 (E_RNA) where: Base-Base interactions energy: -422.903 where: short stacking energy: -156.036 Base-Backbone interact. energy: -0.001 local terms energy: -159.862188 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -49.536 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: 333 Temperature: 1.050000 Total energy: -568.931579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.931579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.463537 (E_RNA) where: Base-Base interactions energy: -405.049 where: short stacking energy: -153.172 Base-Backbone interact. energy: -0.005 local terms energy: -164.486813 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -35.412 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -574.259314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.259314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.452611 (E_RNA) where: Base-Base interactions energy: -410.120 where: short stacking energy: -156.324 Base-Backbone interact. energy: -0.123 local terms energy: -164.208872 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -568.117805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.117805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.862718 (E_RNA) where: Base-Base interactions energy: -411.815 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.000 local terms energy: -157.047130 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -565.448589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.448589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.567697 (E_RNA) where: Base-Base interactions energy: -413.672 where: short stacking energy: -154.621 Base-Backbone interact. energy: -0.001 local terms energy: -151.894819 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -545.936532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.936532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.072766 (E_RNA) where: Base-Base interactions energy: -403.238 where: short stacking energy: -155.754 Base-Backbone interact. energy: -0.001 local terms energy: -142.833543 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -529.999612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.999612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.160679 (E_RNA) where: Base-Base interactions energy: -405.386 where: short stacking energy: -151.683 Base-Backbone interact. energy: -0.004 local terms energy: -124.771141 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -5.736 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -44.803 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: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -547.343092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.343092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.999006 (E_RNA) where: Base-Base interactions energy: -406.069 where: short stacking energy: -155.872 Base-Backbone interact. energy: -0.002 local terms energy: -141.928107 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -602.538909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.538909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.633063 (E_RNA) where: Base-Base interactions energy: -436.516 where: short stacking energy: -166.534 Base-Backbone interact. energy: -0.000 local terms energy: -166.116613 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -51.212 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: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -596.788364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.788364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.114857 (E_RNA) where: Base-Base interactions energy: -425.302 where: short stacking energy: -160.460 Base-Backbone interact. energy: -0.003 local terms energy: -171.810539 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -35.888 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -587.270454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.270454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.545905 (E_RNA) where: Base-Base interactions energy: -429.135 where: short stacking energy: -162.820 Base-Backbone interact. energy: -0.001 local terms energy: -158.544952 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -572.684699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.684699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.844375 (E_RNA) where: Base-Base interactions energy: -418.962 where: short stacking energy: -159.865 Base-Backbone interact. energy: -0.001 local terms energy: -153.880949 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -572.892220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.892220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.298268 (E_RNA) where: Base-Base interactions energy: -418.115 where: short stacking energy: -162.493 Base-Backbone interact. energy: -0.002 local terms energy: -155.182198 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -562.520027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.520027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.055643 (E_RNA) where: Base-Base interactions energy: -410.770 where: short stacking energy: -156.584 Base-Backbone interact. energy: -0.007 local terms energy: -152.279536 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -47.798 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: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -555.042372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.042372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.313693 (E_RNA) where: Base-Base interactions energy: -408.114 where: short stacking energy: -151.161 Base-Backbone interact. energy: -0.179 local terms energy: -147.020110 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -45.874 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -547.013755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.013755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.340255 (E_RNA) where: Base-Base interactions energy: -398.674 where: short stacking energy: -152.427 Base-Backbone interact. energy: -0.002 local terms energy: -148.663679 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -47.313 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -543.975553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.975553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.452550 (E_RNA) where: Base-Base interactions energy: -397.826 where: short stacking energy: -155.116 Base-Backbone interact. energy: -0.005 local terms energy: -146.621835 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -542.459555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.459555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.700776 (E_RNA) where: Base-Base interactions energy: -398.397 where: short stacking energy: -151.287 Base-Backbone interact. energy: -0.014 local terms energy: -144.290086 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -49.137 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: 1, replica: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -606.235245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.235245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.408581 (E_RNA) where: Base-Base interactions energy: -441.361 where: short stacking energy: -167.757 Base-Backbone interact. energy: -0.000 local terms energy: -165.046744 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -598.901022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.901022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.114386 (E_RNA) where: Base-Base interactions energy: -434.072 where: short stacking energy: -168.150 Base-Backbone interact. energy: -0.043 local terms energy: -165.733926 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -586.610092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.610092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.864399 (E_RNA) where: Base-Base interactions energy: -419.020 where: short stacking energy: -162.418 Base-Backbone interact. energy: -0.253 local terms energy: -167.591106 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -581.276011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.276011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.482174 (E_RNA) where: Base-Base interactions energy: -425.787 where: short stacking energy: -158.467 Base-Backbone interact. energy: -0.001 local terms energy: -155.694363 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -569.066351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.066351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.257676 (E_RNA) where: Base-Base interactions energy: -424.257 where: short stacking energy: -159.239 Base-Backbone interact. energy: -0.001 local terms energy: -144.999128 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -570.857891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.857891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.337773 (E_RNA) where: Base-Base interactions energy: -408.718 where: short stacking energy: -159.307 Base-Backbone interact. energy: -0.005 local terms energy: -162.614358 where: bonds (distance) C4'-P energy: -31.589 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -46.511 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: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -569.371199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.371199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.858142 (E_RNA) where: Base-Base interactions energy: -418.801 where: short stacking energy: -162.349 Base-Backbone interact. energy: -0.049 local terms energy: -151.008412 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -556.543472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.543472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.014960 (E_RNA) where: Base-Base interactions energy: -411.925 where: short stacking energy: -156.677 Base-Backbone interact. energy: -0.003 local terms energy: -145.086976 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -547.133301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.133301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.473622 (E_RNA) where: Base-Base interactions energy: -404.100 where: short stacking energy: -153.862 Base-Backbone interact. energy: -0.001 local terms energy: -143.372664 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -530.087935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.087935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.810453 (E_RNA) where: Base-Base interactions energy: -386.411 where: short stacking energy: -144.753 Base-Backbone interact. energy: -0.044 local terms energy: -144.355176 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -600.835993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.835993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.135492 (E_RNA) where: Base-Base interactions energy: -432.134 where: short stacking energy: -165.479 Base-Backbone interact. energy: -0.001 local terms energy: -169.000340 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -50.018 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: 336 Temperature: 0.950000 Total energy: -591.905539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.905539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.030573 (E_RNA) where: Base-Base interactions energy: -431.318 where: short stacking energy: -162.638 Base-Backbone interact. energy: -0.001 local terms energy: -161.196206 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -585.197383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.197383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.273685 (E_RNA) where: Base-Base interactions energy: -425.279 where: short stacking energy: -164.378 Base-Backbone interact. energy: -0.002 local terms energy: -159.992367 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -582.876312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.876312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.157043 (E_RNA) where: Base-Base interactions energy: -419.047 where: short stacking energy: -156.971 Base-Backbone interact. energy: -0.406 local terms energy: -163.704115 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -579.592446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.592446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.746712 (E_RNA) where: Base-Base interactions energy: -426.084 where: short stacking energy: -163.855 Base-Backbone interact. energy: -0.157 local terms energy: -153.505770 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -47.380 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: 336 Temperature: 1.150000 Total energy: -569.152199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.152199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.404838 (E_RNA) where: Base-Base interactions energy: -413.330 where: short stacking energy: -155.068 Base-Backbone interact. energy: -0.308 local terms energy: -155.767090 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -556.354445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.354445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.753198 (E_RNA) where: Base-Base interactions energy: -402.336 where: short stacking energy: -155.800 Base-Backbone interact. energy: -0.003 local terms energy: -154.413871 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -544.511969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.511969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.947298 (E_RNA) where: Base-Base interactions energy: -401.531 where: short stacking energy: -150.898 Base-Backbone interact. energy: -0.001 local terms energy: -143.415073 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -545.142652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.142652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.555587 (E_RNA) where: Base-Base interactions energy: -401.395 where: short stacking energy: -153.513 Base-Backbone interact. energy: -0.576 local terms energy: -143.584490 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -49.474 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: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -520.299315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.299315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.420917 (E_RNA) where: Base-Base interactions energy: -398.614 where: short stacking energy: -142.103 Base-Backbone interact. energy: -0.012 local terms energy: -121.795039 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -45.735 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: 1, replica: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -601.965660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.965660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.170309 (E_RNA) where: Base-Base interactions energy: -437.479 where: short stacking energy: -167.377 Base-Backbone interact. energy: -0.002 local terms energy: -164.688473 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -600.980299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.980299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.260180 (E_RNA) where: Base-Base interactions energy: -429.928 where: short stacking energy: -166.979 Base-Backbone interact. energy: -0.042 local terms energy: -171.342938 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -34.554 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -52.910 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -586.007548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.007548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.187562 (E_RNA) where: Base-Base interactions energy: -419.059 where: short stacking energy: -155.979 Base-Backbone interact. energy: -0.157 local terms energy: -166.971649 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -51.498 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -576.852496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.852496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.236376 (E_RNA) where: Base-Base interactions energy: -416.132 where: short stacking energy: -156.539 Base-Backbone interact. energy: -0.126 local terms energy: -160.978418 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -50.060 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: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -572.804716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.804716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.911568 (E_RNA) where: Base-Base interactions energy: -418.762 where: short stacking energy: -153.724 Base-Backbone interact. energy: -0.004 local terms energy: -154.146047 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -50.026 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: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -570.748823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.748823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.493916 (E_RNA) where: Base-Base interactions energy: -414.872 where: short stacking energy: -158.219 Base-Backbone interact. energy: -0.001 local terms energy: -156.620840 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -566.129933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.129933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.519647 (E_RNA) where: Base-Base interactions energy: -418.781 where: short stacking energy: -158.849 Base-Backbone interact. energy: -0.004 local terms energy: -147.735416 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -49.863 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: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -557.342421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.342421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.684218 (E_RNA) where: Base-Base interactions energy: -410.040 where: short stacking energy: -158.072 Base-Backbone interact. energy: -0.001 local terms energy: -147.643586 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -46.494 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -544.261072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.261072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.917415 (E_RNA) where: Base-Base interactions energy: -392.327 where: short stacking energy: -151.729 Base-Backbone interact. energy: -0.003 local terms energy: -152.588398 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -49.358 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: 10, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -527.386491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.386491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.198255 (E_RNA) where: Base-Base interactions energy: -390.194 where: short stacking energy: -145.441 Base-Backbone interact. energy: -0.224 local terms energy: -137.780334 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -600.241067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.241067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.384208 (E_RNA) where: Base-Base interactions energy: -436.930 where: short stacking energy: -165.652 Base-Backbone interact. energy: -0.000 local terms energy: -163.513677 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -583.873835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.873835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.048683 (E_RNA) where: Base-Base interactions energy: -431.218 where: short stacking energy: -165.717 Base-Backbone interact. energy: -0.003 local terms energy: -152.828270 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -50.024 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: 338 Temperature: 1.000000 Total energy: -583.305942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.305942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.568008 (E_RNA) where: Base-Base interactions energy: -433.340 where: short stacking energy: -168.674 Base-Backbone interact. energy: -0.009 local terms energy: -150.218391 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -49.617 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: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -572.030200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.030200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.698485 (E_RNA) where: Base-Base interactions energy: -417.847 where: short stacking energy: -156.124 Base-Backbone interact. energy: -0.002 local terms energy: -154.849118 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -567.419311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.419311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.037867 (E_RNA) where: Base-Base interactions energy: -414.332 where: short stacking energy: -162.790 Base-Backbone interact. energy: -0.013 local terms energy: -153.692580 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -580.813061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.813061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.922939 (E_RNA) where: Base-Base interactions energy: -420.270 where: short stacking energy: -161.319 Base-Backbone interact. energy: -0.333 local terms energy: -160.320178 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -48.165 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: 7, replica: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -568.166195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.166195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.573880 (E_RNA) where: Base-Base interactions energy: -409.597 where: short stacking energy: -153.240 Base-Backbone interact. energy: -0.001 local terms energy: -158.975542 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -46.865 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: 8, replica: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -557.793020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.793020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.100091 (E_RNA) where: Base-Base interactions energy: -416.344 where: short stacking energy: -156.398 Base-Backbone interact. energy: -0.001 local terms energy: -142.079714 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -535.082852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.082852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.200903 (E_RNA) where: Base-Base interactions energy: -398.234 where: short stacking energy: -147.933 Base-Backbone interact. energy: -0.016 local terms energy: -136.950521 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -50.188 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: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -526.222337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.222337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.647603 (E_RNA) where: Base-Base interactions energy: -381.570 where: short stacking energy: -143.080 Base-Backbone interact. energy: -0.116 local terms energy: -144.961753 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -46.589 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: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -596.217574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.217574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.386473 (E_RNA) where: Base-Base interactions energy: -433.420 where: short stacking energy: -164.588 Base-Backbone interact. energy: -0.238 local terms energy: -163.705031 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -589.364359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.364359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.597396 (E_RNA) where: Base-Base interactions energy: -427.021 where: short stacking energy: -162.806 Base-Backbone interact. energy: -0.202 local terms energy: -163.117245 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -584.228767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.228767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.316271 (E_RNA) where: Base-Base interactions energy: -425.550 where: short stacking energy: -161.302 Base-Backbone interact. energy: -0.001 local terms energy: -158.765568 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -568.206379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.206379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.453779 (E_RNA) where: Base-Base interactions energy: -422.044 where: short stacking energy: -161.411 Base-Backbone interact. energy: -0.067 local terms energy: -146.342583 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -573.555915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.555915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.969920 (E_RNA) where: Base-Base interactions energy: -419.615 where: short stacking energy: -159.143 Base-Backbone interact. energy: -0.123 local terms energy: -154.231889 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -551.463848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.463848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.660226 (E_RNA) where: Base-Base interactions energy: -409.783 where: short stacking energy: -157.973 Base-Backbone interact. energy: -0.005 local terms energy: -141.871973 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -553.254183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.254183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.571413 (E_RNA) where: Base-Base interactions energy: -410.467 where: short stacking energy: -161.243 Base-Backbone interact. energy: -0.004 local terms energy: -143.100310 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -545.950431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.950431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.245342 (E_RNA) where: Base-Base interactions energy: -404.409 where: short stacking energy: -153.387 Base-Backbone interact. energy: -0.002 local terms energy: -141.833807 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -46.170 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -554.101033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.101033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.649904 (E_RNA) where: Base-Base interactions energy: -405.551 where: short stacking energy: -158.112 Base-Backbone interact. energy: -0.001 local terms energy: -149.097571 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -530.363562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.363562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.967076 (E_RNA) where: Base-Base interactions energy: -399.332 where: short stacking energy: -149.669 Base-Backbone interact. energy: -0.405 local terms energy: -131.229932 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -50.129 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: 1, replica: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -595.527437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.527437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.609293 (E_RNA) where: Base-Base interactions energy: -433.001 where: short stacking energy: -163.116 Base-Backbone interact. energy: -0.000 local terms energy: -162.857505 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -27.072 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: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -597.418865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.418865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.647920 (E_RNA) where: Base-Base interactions energy: -434.272 where: short stacking energy: -163.248 Base-Backbone interact. energy: -0.126 local terms energy: -164.372139 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -586.569197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.569197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.630782 (E_RNA) where: Base-Base interactions energy: -427.605 where: short stacking energy: -162.936 Base-Backbone interact. energy: -0.001 local terms energy: -159.024647 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -47.597 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: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -576.588579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.588579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.034273 (E_RNA) where: Base-Base interactions energy: -420.057 where: short stacking energy: -158.933 Base-Backbone interact. energy: -0.000 local terms energy: -156.977357 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -49.389 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: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -575.667144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.667144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.911799 (E_RNA) where: Base-Base interactions energy: -417.912 where: short stacking energy: -158.939 Base-Backbone interact. energy: -0.004 local terms energy: -157.995637 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -561.039757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.039757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.259603 (E_RNA) where: Base-Base interactions energy: -415.657 where: short stacking energy: -156.500 Base-Backbone interact. energy: -0.001 local terms energy: -145.601678 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -557.112872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.112872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.408777 (E_RNA) where: Base-Base interactions energy: -405.607 where: short stacking energy: -148.853 Base-Backbone interact. energy: -0.002 local terms energy: -151.800079 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -51.207 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -546.235063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.235063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.534776 (E_RNA) where: Base-Base interactions energy: -395.437 where: short stacking energy: -152.007 Base-Backbone interact. energy: -0.001 local terms energy: -151.096886 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -554.479667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.479667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.617949 (E_RNA) where: Base-Base interactions energy: -417.026 where: short stacking energy: -156.946 Base-Backbone interact. energy: -0.001 local terms energy: -137.591410 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -48.627 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: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -509.689968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.689968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.439503 (E_RNA) where: Base-Base interactions energy: -377.175 where: short stacking energy: -137.162 Base-Backbone interact. energy: -0.087 local terms energy: -133.177430 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -45.777 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -596.068268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.068268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.281280 (E_RNA) where: Base-Base interactions energy: -429.497 where: short stacking energy: -159.316 Base-Backbone interact. energy: -0.001 local terms energy: -166.782509 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -594.276811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.276811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.552268 (E_RNA) where: Base-Base interactions energy: -427.633 where: short stacking energy: -164.997 Base-Backbone interact. energy: -0.042 local terms energy: -166.877855 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -52.280 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -588.746013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.746013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.483091 (E_RNA) where: Base-Base interactions energy: -424.908 where: short stacking energy: -160.260 Base-Backbone interact. energy: -0.051 local terms energy: -164.524534 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -50.046 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: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -583.237592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.237592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.582565 (E_RNA) where: Base-Base interactions energy: -433.104 where: short stacking energy: -164.851 Base-Backbone interact. energy: -0.000 local terms energy: -150.477698 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -569.651676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.651676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.870647 (E_RNA) where: Base-Base interactions energy: -419.366 where: short stacking energy: -160.773 Base-Backbone interact. energy: -0.001 local terms energy: -150.503624 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -555.769054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.769054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.322352 (E_RNA) where: Base-Base interactions energy: -409.933 where: short stacking energy: -155.214 Base-Backbone interact. energy: -0.051 local terms energy: -146.338281 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -48.737 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: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -562.637092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.637092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.958973 (E_RNA) where: Base-Base interactions energy: -413.559 where: short stacking energy: -157.940 Base-Backbone interact. energy: -0.001 local terms energy: -149.399365 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -566.667074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.667074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.151406 (E_RNA) where: Base-Base interactions energy: -412.907 where: short stacking energy: -157.587 Base-Backbone interact. energy: -0.006 local terms energy: -154.238024 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -541.725896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.725896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.525315 (E_RNA) where: Base-Base interactions energy: -401.500 where: short stacking energy: -152.757 Base-Backbone interact. energy: -0.632 local terms energy: -140.394002 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -510.317343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.317343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.725990 (E_RNA) where: Base-Base interactions energy: -386.341 where: short stacking energy: -147.295 Base-Backbone interact. energy: -0.007 local terms energy: -124.377614 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -14.189 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -45.523 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: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -605.500169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.500169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.615697 (E_RNA) where: Base-Base interactions energy: -430.566 where: short stacking energy: -166.631 Base-Backbone interact. energy: -0.001 local terms energy: -175.048876 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -36.424 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -51.006 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: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -588.308111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.308111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.504406 (E_RNA) where: Base-Base interactions energy: -434.200 where: short stacking energy: -164.070 Base-Backbone interact. energy: -0.047 local terms energy: -154.257317 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -48.847 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: 342 Temperature: 1.000000 Total energy: -590.495139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.495139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.738752 (E_RNA) where: Base-Base interactions energy: -417.150 where: short stacking energy: -161.149 Base-Backbone interact. energy: -0.000 local terms energy: -173.587880 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -582.121737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.121737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.736596 (E_RNA) where: Base-Base interactions energy: -417.404 where: short stacking energy: -162.505 Base-Backbone interact. energy: -0.006 local terms energy: -165.959087 where: bonds (distance) C4'-P energy: -32.878 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -566.109657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.109657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.676858 (E_RNA) where: Base-Base interactions energy: -410.637 where: short stacking energy: -156.758 Base-Backbone interact. energy: -0.436 local terms energy: -155.604192 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -49.133 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: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -568.140426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.140426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.218232 (E_RNA) where: Base-Base interactions energy: -418.910 where: short stacking energy: -158.290 Base-Backbone interact. energy: -0.001 local terms energy: -149.307004 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -50.567 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: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -561.363251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.363251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.632652 (E_RNA) where: Base-Base interactions energy: -412.267 where: short stacking energy: -155.725 Base-Backbone interact. energy: -0.004 local terms energy: -149.361046 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -553.937242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.937242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.290748 (E_RNA) where: Base-Base interactions energy: -403.298 where: short stacking energy: -152.418 Base-Backbone interact. energy: -0.002 local terms energy: -150.990619 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -548.805039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.805039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.466275 (E_RNA) where: Base-Base interactions energy: -402.086 where: short stacking energy: -150.136 Base-Backbone interact. energy: -0.002 local terms energy: -147.377838 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -49.974 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: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -509.424176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.424176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.964806 (E_RNA) where: Base-Base interactions energy: -380.848 where: short stacking energy: -141.329 Base-Backbone interact. energy: -0.175 local terms energy: -128.941105 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -592.954197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.954197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.179548 (E_RNA) where: Base-Base interactions energy: -428.233 where: short stacking energy: -164.480 Base-Backbone interact. energy: -0.003 local terms energy: -164.944324 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -592.915847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.915847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.327836 (E_RNA) where: Base-Base interactions energy: -431.568 where: short stacking energy: -164.095 Base-Backbone interact. energy: -0.697 local terms energy: -161.062876 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -579.204490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.204490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.452383 (E_RNA) where: Base-Base interactions energy: -415.970 where: short stacking energy: -155.278 Base-Backbone interact. energy: -0.002 local terms energy: -163.481123 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -565.002291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.002291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.220916 (E_RNA) where: Base-Base interactions energy: -418.431 where: short stacking energy: -158.393 Base-Backbone interact. energy: -0.001 local terms energy: -146.788617 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -561.479353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.479353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.062437 (E_RNA) where: Base-Base interactions energy: -414.244 where: short stacking energy: -158.713 Base-Backbone interact. energy: -0.001 local terms energy: -147.891087 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -569.112891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.112891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.549613 (E_RNA) where: Base-Base interactions energy: -417.402 where: short stacking energy: -158.074 Base-Backbone interact. energy: -0.225 local terms energy: -151.922701 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -33.889 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -50.463 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: 7, replica: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -556.234871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.234871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.653040 (E_RNA) where: Base-Base interactions energy: -403.018 where: short stacking energy: -153.516 Base-Backbone interact. energy: -0.002 local terms energy: -153.632647 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -46.719 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -553.804122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.804122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.593274 (E_RNA) where: Base-Base interactions energy: -405.090 where: short stacking energy: -155.325 Base-Backbone interact. energy: -0.007 local terms energy: -149.496131 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -48.337 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: 343 Temperature: 1.300000 Total energy: -546.639119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.639119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.885816 (E_RNA) where: Base-Base interactions energy: -417.010 where: short stacking energy: -156.545 Base-Backbone interact. energy: -0.003 local terms energy: -129.873397 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -11.660 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -46.538 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: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -517.114324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.114324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.543325 (E_RNA) where: Base-Base interactions energy: -392.887 where: short stacking energy: -143.612 Base-Backbone interact. energy: -0.101 local terms energy: -124.555294 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -44.694 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: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -596.908136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.908136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.329508 (E_RNA) where: Base-Base interactions energy: -430.864 where: short stacking energy: -165.048 Base-Backbone interact. energy: -0.000 local terms energy: -166.465168 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -52.101 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -588.719273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.719273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.117636 (E_RNA) where: Base-Base interactions energy: -432.378 where: short stacking energy: -165.121 Base-Backbone interact. energy: -0.001 local terms energy: -156.737888 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -52.306 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: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -578.186489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.186489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.628031 (E_RNA) where: Base-Base interactions energy: -422.514 where: short stacking energy: -163.541 Base-Backbone interact. energy: -0.003 local terms energy: -156.111210 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -47.951 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: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -574.335986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.335986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.544985 (E_RNA) where: Base-Base interactions energy: -414.539 where: short stacking energy: -154.477 Base-Backbone interact. energy: -0.001 local terms energy: -160.004916 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -575.436975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.436975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.736816 (E_RNA) where: Base-Base interactions energy: -414.313 where: short stacking energy: -159.052 Base-Backbone interact. energy: -0.005 local terms energy: -161.418834 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -549.614138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.614138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.823461 (E_RNA) where: Base-Base interactions energy: -399.165 where: short stacking energy: -146.024 Base-Backbone interact. energy: -0.001 local terms energy: -150.657703 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -48.086 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -562.753426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.753426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.208408 (E_RNA) where: Base-Base interactions energy: -409.645 where: short stacking energy: -158.665 Base-Backbone interact. energy: -0.001 local terms energy: -153.562356 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -538.994180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.994180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.362128 (E_RNA) where: Base-Base interactions energy: -404.866 where: short stacking energy: -155.714 Base-Backbone interact. energy: -0.165 local terms energy: -134.331185 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -537.928457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.928457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.532540 (E_RNA) where: Base-Base interactions energy: -401.385 where: short stacking energy: -151.443 Base-Backbone interact. energy: -0.002 local terms energy: -137.146145 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -48.092 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: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -503.356212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.356212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.843783 (E_RNA) where: Base-Base interactions energy: -381.823 where: short stacking energy: -140.347 Base-Backbone interact. energy: -0.076 local terms energy: -121.945054 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -41.900 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: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -598.224308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.224308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.403842 (E_RNA) where: Base-Base interactions energy: -430.242 where: short stacking energy: -168.717 Base-Backbone interact. energy: -0.001 local terms energy: -168.161325 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -48.948 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: 345 Temperature: 0.950000 Total energy: -587.461322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.461322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.645825 (E_RNA) where: Base-Base interactions energy: -424.441 where: short stacking energy: -158.101 Base-Backbone interact. energy: -0.001 local terms energy: -163.203754 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -48.069 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: 10 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -582.330013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.330013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.587361 (E_RNA) where: Base-Base interactions energy: -426.030 where: short stacking energy: -164.178 Base-Backbone interact. energy: -0.122 local terms energy: -156.435047 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -51.241 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: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -586.415766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.415766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.609368 (E_RNA) where: Base-Base interactions energy: -421.404 where: short stacking energy: -160.872 Base-Backbone interact. energy: -0.003 local terms energy: -165.202234 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -572.529139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.529139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.908153 (E_RNA) where: Base-Base interactions energy: -418.151 where: short stacking energy: -159.499 Base-Backbone interact. energy: 1.336 local terms energy: -156.092490 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -49.907 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: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -561.253147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.253147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.823114 (E_RNA) where: Base-Base interactions energy: -407.226 where: short stacking energy: -153.029 Base-Backbone interact. energy: -0.003 local terms energy: -154.593426 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -529.710811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.710811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.084940 (E_RNA) where: Base-Base interactions energy: -400.943 where: short stacking energy: -152.308 Base-Backbone interact. energy: -0.002 local terms energy: -129.139993 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -546.729389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.729389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.117851 (E_RNA) where: Base-Base interactions energy: -408.956 where: short stacking energy: -160.901 Base-Backbone interact. energy: -0.002 local terms energy: -138.159934 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -539.216652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.216652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.493982 (E_RNA) where: Base-Base interactions energy: -406.177 where: short stacking energy: -150.482 Base-Backbone interact. energy: -0.002 local terms energy: -133.314760 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -46.097 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: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -495.269578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.269578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.186460 (E_RNA) where: Base-Base interactions energy: -368.997 where: short stacking energy: -140.157 Base-Backbone interact. energy: -0.019 local terms energy: -127.170584 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -42.847 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: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -593.509891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.509891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.608419 (E_RNA) where: Base-Base interactions energy: -431.310 where: short stacking energy: -164.602 Base-Backbone interact. energy: -0.002 local terms energy: -162.295528 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -583.368424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.368424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.534159 (E_RNA) where: Base-Base interactions energy: -418.437 where: short stacking energy: -156.861 Base-Backbone interact. energy: -0.002 local terms energy: -165.095365 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -589.597114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.597114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.043119 (E_RNA) where: Base-Base interactions energy: -423.267 where: short stacking energy: -164.373 Base-Backbone interact. energy: -0.003 local terms energy: -166.772606 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -53.234 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -574.630708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.630708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.871888 (E_RNA) where: Base-Base interactions energy: -419.652 where: short stacking energy: -160.891 Base-Backbone interact. energy: -0.001 local terms energy: -155.218598 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -571.383307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.383307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.489787 (E_RNA) where: Base-Base interactions energy: -412.626 where: short stacking energy: -153.097 Base-Backbone interact. energy: -0.048 local terms energy: -158.815684 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -572.044877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.044877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.542437 (E_RNA) where: Base-Base interactions energy: -415.074 where: short stacking energy: -161.333 Base-Backbone interact. energy: -0.006 local terms energy: -157.462966 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -541.801094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.801094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.980921 (E_RNA) where: Base-Base interactions energy: -398.658 where: short stacking energy: -151.250 Base-Backbone interact. energy: -0.001 local terms energy: -143.321523 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -532.022559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.022559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.166143 (E_RNA) where: Base-Base interactions energy: -396.411 where: short stacking energy: -143.923 Base-Backbone interact. energy: -0.003 local terms energy: -135.752540 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -509.315795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.315795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.184820 (E_RNA) where: Base-Base interactions energy: -377.836 where: short stacking energy: -139.135 Base-Backbone interact. energy: -0.031 local terms energy: -132.318104 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -41.496 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -528.425010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.425010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.819409 (E_RNA) where: Base-Base interactions energy: -395.937 where: short stacking energy: -144.546 Base-Backbone interact. energy: -0.007 local terms energy: -132.875520 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -47.939 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: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -595.902809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.902809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.353345 (E_RNA) where: Base-Base interactions energy: -436.448 where: short stacking energy: -163.583 Base-Backbone interact. energy: -0.008 local terms energy: -159.897775 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -51.226 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: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -599.468738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.468738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.556147 (E_RNA) where: Base-Base interactions energy: -431.197 where: short stacking energy: -160.647 Base-Backbone interact. energy: -0.001 local terms energy: -168.358545 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -51.710 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: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -575.866401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.866401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.230746 (E_RNA) where: Base-Base interactions energy: -419.745 where: short stacking energy: -159.226 Base-Backbone interact. energy: -0.001 local terms energy: -156.484475 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -580.432186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.432186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.483863 (E_RNA) where: Base-Base interactions energy: -431.290 where: short stacking energy: -161.135 Base-Backbone interact. energy: -0.245 local terms energy: -148.949472 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -577.157559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.157559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.399592 (E_RNA) where: Base-Base interactions energy: -426.105 where: short stacking energy: -158.772 Base-Backbone interact. energy: -0.005 local terms energy: -151.289732 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -48.949 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: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -562.854080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.854080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.359186 (E_RNA) where: Base-Base interactions energy: -407.487 where: short stacking energy: -153.619 Base-Backbone interact. energy: -0.042 local terms energy: -155.830699 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -49.733 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: 347 Temperature: 1.200000 Total energy: -541.817555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.817555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.317937 (E_RNA) where: Base-Base interactions energy: -401.319 where: short stacking energy: -151.343 Base-Backbone interact. energy: -0.001 local terms energy: -140.997694 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -49.346 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: 8, replica: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -533.572201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.572201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.194886 (E_RNA) where: Base-Base interactions energy: -394.221 where: short stacking energy: -147.736 Base-Backbone interact. energy: -0.239 local terms energy: -139.735265 where: bonds (distance) C4'-P energy: -12.798 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -487.911811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.911811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.299200 (E_RNA) where: Base-Base interactions energy: -368.788 where: short stacking energy: -137.211 Base-Backbone interact. energy: -0.055 local terms energy: -119.455974 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -6.788 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -44.704 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -536.804727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.804727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.716340 (E_RNA) where: Base-Base interactions energy: -400.913 where: short stacking energy: -150.397 Base-Backbone interact. energy: -0.002 local terms energy: -136.801887 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -49.386 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: 1, replica: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -602.744817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.744817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.121960 (E_RNA) where: Base-Base interactions energy: -435.080 where: short stacking energy: -165.829 Base-Backbone interact. energy: -0.001 local terms energy: -168.041120 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -590.157594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.157594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.344956 (E_RNA) where: Base-Base interactions energy: -426.870 where: short stacking energy: -163.998 Base-Backbone interact. energy: -0.003 local terms energy: -163.472186 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -32.742 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -574.765070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.765070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.197326 (E_RNA) where: Base-Base interactions energy: -420.998 where: short stacking energy: -166.284 Base-Backbone interact. energy: -0.003 local terms energy: -154.196248 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -48.596 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: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -583.423951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.423951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.515808 (E_RNA) where: Base-Base interactions energy: -412.610 where: short stacking energy: -157.339 Base-Backbone interact. energy: -0.006 local terms energy: -170.900269 where: bonds (distance) C4'-P energy: -33.675 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -575.842497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.842497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.353826 (E_RNA) where: Base-Base interactions energy: -418.124 where: short stacking energy: -158.413 Base-Backbone interact. energy: -0.002 local terms energy: -158.227146 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -564.191902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.191902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.797213 (E_RNA) where: Base-Base interactions energy: -412.348 where: short stacking energy: -159.479 Base-Backbone interact. energy: -0.006 local terms energy: -152.442405 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -563.644188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.644188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.845152 (E_RNA) where: Base-Base interactions energy: -409.006 where: short stacking energy: -154.889 Base-Backbone interact. energy: -0.003 local terms energy: -154.836687 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -554.810629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.810629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.215860 (E_RNA) where: Base-Base interactions energy: -422.241 where: short stacking energy: -159.606 Base-Backbone interact. energy: -0.002 local terms energy: -132.972470 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -530.164138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.164138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.220097 (E_RNA) where: Base-Base interactions energy: -397.181 where: short stacking energy: -144.415 Base-Backbone interact. energy: -0.788 local terms energy: -132.250556 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -48.434 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: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -504.410633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.410633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.490747 (E_RNA) where: Base-Base interactions energy: -371.631 where: short stacking energy: -137.101 Base-Backbone interact. energy: 1.600 local terms energy: -135.459149 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -43.163 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -595.571959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.571959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.737982 (E_RNA) where: Base-Base interactions energy: -427.854 where: short stacking energy: -159.231 Base-Backbone interact. energy: -0.002 local terms energy: -167.881852 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -50.846 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: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -587.405767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.405767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.531231 (E_RNA) where: Base-Base interactions energy: -433.597 where: short stacking energy: -164.505 Base-Backbone interact. energy: -0.009 local terms energy: -153.924827 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -32.906 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -578.033092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.033092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.503003 (E_RNA) where: Base-Base interactions energy: -416.666 where: short stacking energy: -159.325 Base-Backbone interact. energy: -0.001 local terms energy: -162.557263 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -586.298838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.298838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.472830 (E_RNA) where: Base-Base interactions energy: -428.221 where: short stacking energy: -164.449 Base-Backbone interact. energy: -0.000 local terms energy: -158.252025 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -49.427 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: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -571.378479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.378479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.923014 (E_RNA) where: Base-Base interactions energy: -410.335 where: short stacking energy: -154.419 Base-Backbone interact. energy: -0.000 local terms energy: -161.587504 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -48.621 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: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -559.542465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.542465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.030374 (E_RNA) where: Base-Base interactions energy: -411.588 where: short stacking energy: -149.180 Base-Backbone interact. energy: -0.074 local terms energy: -148.368173 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -559.798906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.798906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.072343 (E_RNA) where: Base-Base interactions energy: -402.456 where: short stacking energy: -155.219 Base-Backbone interact. energy: -0.000 local terms energy: -157.615638 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -528.261950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.261950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.470167 (E_RNA) where: Base-Base interactions energy: -388.088 where: short stacking energy: -141.491 Base-Backbone interact. energy: -0.530 local terms energy: -139.852383 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -45.201 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -540.551529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.551529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.271691 (E_RNA) where: Base-Base interactions energy: -399.367 where: short stacking energy: -147.399 Base-Backbone interact. energy: -0.281 local terms energy: -141.623957 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -48.243 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: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -500.448493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.448493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.687696 (E_RNA) where: Base-Base interactions energy: -379.373 where: short stacking energy: -135.512 Base-Backbone interact. energy: -0.377 local terms energy: -120.938014 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -41.591 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -584.117690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.117690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.548308 (E_RNA) where: Base-Base interactions energy: -425.037 where: short stacking energy: -162.859 Base-Backbone interact. energy: -0.007 local terms energy: -159.504077 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -51.831 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -587.203990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.203990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.473270 (E_RNA) where: Base-Base interactions energy: -423.954 where: short stacking energy: -160.917 Base-Backbone interact. energy: -0.001 local terms energy: -163.518855 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -584.914395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.914395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.048227 (E_RNA) where: Base-Base interactions energy: -429.240 where: short stacking energy: -162.094 Base-Backbone interact. energy: -0.001 local terms energy: -155.807148 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -52.846 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -567.512865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.512865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.729815 (E_RNA) where: Base-Base interactions energy: -418.556 where: short stacking energy: -159.208 Base-Backbone interact. energy: -0.004 local terms energy: -149.170008 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -48.732 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: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -567.995175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.995175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.306144 (E_RNA) where: Base-Base interactions energy: -417.247 where: short stacking energy: -150.205 Base-Backbone interact. energy: -0.002 local terms energy: -151.057329 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -46.980 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -544.935808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.935808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.238791 (E_RNA) where: Base-Base interactions energy: -394.357 where: short stacking energy: -140.238 Base-Backbone interact. energy: -0.290 local terms energy: -150.591587 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -558.134952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.134952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.286082 (E_RNA) where: Base-Base interactions energy: -405.671 where: short stacking energy: -149.235 Base-Backbone interact. energy: -0.000 local terms energy: -152.615319 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -46.542 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -538.294778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.294778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.972535 (E_RNA) where: Base-Base interactions energy: -395.099 where: short stacking energy: -146.413 Base-Backbone interact. energy: -0.300 local terms energy: -145.445498 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.872 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -507.293659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.293659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.870966 (E_RNA) where: Base-Base interactions energy: -382.671 where: short stacking energy: -145.693 Base-Backbone interact. energy: -0.278 local terms energy: -124.922396 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -40.916 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: 350 Temperature: 1.350000 Total energy: -526.699766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.699766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.553171 (E_RNA) where: Base-Base interactions energy: -383.392 where: short stacking energy: -141.552 Base-Backbone interact. energy: -0.236 local terms energy: -143.925133 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -45.470 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -587.587573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.587573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.780357 (E_RNA) where: Base-Base interactions energy: -433.822 where: short stacking energy: -167.423 Base-Backbone interact. energy: -0.001 local terms energy: -153.957447 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -51.120 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: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -589.423213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.423213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.540163 (E_RNA) where: Base-Base interactions energy: -427.503 where: short stacking energy: -157.981 Base-Backbone interact. energy: -0.453 local terms energy: -161.584650 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -583.656892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.656892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.815523 (E_RNA) where: Base-Base interactions energy: -427.042 where: short stacking energy: -160.241 Base-Backbone interact. energy: -0.002 local terms energy: -156.771553 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -50.227 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: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -572.484421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.484421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.086717 (E_RNA) where: Base-Base interactions energy: -422.010 where: short stacking energy: -160.729 Base-Backbone interact. energy: -0.015 local terms energy: -151.061746 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -51.689 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: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -564.317262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.317262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.481780 (E_RNA) where: Base-Base interactions energy: -413.779 where: short stacking energy: -157.155 Base-Backbone interact. energy: -0.001 local terms energy: -150.917802 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -561.839797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.839797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.251239 (E_RNA) where: Base-Base interactions energy: -417.424 where: short stacking energy: -160.438 Base-Backbone interact. energy: -0.085 local terms energy: -144.742645 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -535.909143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.909143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.411438 (E_RNA) where: Base-Base interactions energy: -395.661 where: short stacking energy: -148.673 Base-Backbone interact. energy: -0.001 local terms energy: -140.749432 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -47.743 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: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -534.723227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.723227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.846249 (E_RNA) where: Base-Base interactions energy: -395.811 where: short stacking energy: -143.606 Base-Backbone interact. energy: -0.005 local terms energy: -142.066707 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.036 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -511.839009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.839009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.435340 (E_RNA) where: Base-Base interactions energy: -374.089 where: short stacking energy: -139.734 Base-Backbone interact. energy: -0.142 local terms energy: -139.203972 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -41.617 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -500.130447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.130447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.595114 (E_RNA) where: Base-Base interactions energy: -369.203 where: short stacking energy: -135.319 Base-Backbone interact. energy: -0.279 local terms energy: -132.112177 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -43.801 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -593.491621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.491621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.811668 (E_RNA) where: Base-Base interactions energy: -433.638 where: short stacking energy: -164.783 Base-Backbone interact. energy: -0.001 local terms energy: -160.173140 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -596.306249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.306249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.450441 (E_RNA) where: Base-Base interactions energy: -435.845 where: short stacking energy: -165.612 Base-Backbone interact. energy: -0.045 local terms energy: -160.560061 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -48.843 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: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -584.151465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.151465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.457876 (E_RNA) where: Base-Base interactions energy: -431.312 where: short stacking energy: -165.331 Base-Backbone interact. energy: -0.001 local terms energy: -153.145256 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -48.984 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: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -568.712052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.712052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.942273 (E_RNA) where: Base-Base interactions energy: -405.333 where: short stacking energy: -155.221 Base-Backbone interact. energy: -0.009 local terms energy: -163.601011 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -47.865 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: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -562.872085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.872085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.143101 (E_RNA) where: Base-Base interactions energy: -412.428 where: short stacking energy: -156.502 Base-Backbone interact. energy: -0.042 local terms energy: -151.010566 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.271 (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: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -567.504646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.504646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.648784 (E_RNA) where: Base-Base interactions energy: -414.259 where: short stacking energy: -150.362 Base-Backbone interact. energy: -0.001 local terms energy: -153.389118 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -50.957 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: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -532.925176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.925176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.388202 (E_RNA) where: Base-Base interactions energy: -399.091 where: short stacking energy: -150.018 Base-Backbone interact. energy: -0.042 local terms energy: -134.255233 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -545.270898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.270898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.498541 (E_RNA) where: Base-Base interactions energy: -400.252 where: short stacking energy: -149.634 Base-Backbone interact. energy: -0.004 local terms energy: -146.432879 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -47.926 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -520.954949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.954949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.755227 (E_RNA) where: Base-Base interactions energy: -387.052 where: short stacking energy: -150.895 Base-Backbone interact. energy: -0.002 local terms energy: -135.354171 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -12.471 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -46.182 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -517.714875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.714875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.336270 (E_RNA) where: Base-Base interactions energy: -381.665 where: short stacking energy: -146.165 Base-Backbone interact. energy: -0.089 local terms energy: -136.582043 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -42.473 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: 1, replica: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -586.842338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.842338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.058947 (E_RNA) where: Base-Base interactions energy: -436.026 where: short stacking energy: -171.436 Base-Backbone interact. energy: -0.003 local terms energy: -151.030095 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -50.432 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: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -582.377545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.377545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.628071 (E_RNA) where: Base-Base interactions energy: -430.559 where: short stacking energy: -162.479 Base-Backbone interact. energy: -0.005 local terms energy: -152.064620 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -597.930679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.930679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.011426 (E_RNA) where: Base-Base interactions energy: -433.339 where: short stacking energy: -164.054 Base-Backbone interact. energy: -0.122 local terms energy: -164.549969 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -570.122001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.122001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.598831 (E_RNA) where: Base-Base interactions energy: -412.151 where: short stacking energy: -161.461 Base-Backbone interact. energy: -0.001 local terms energy: -158.701267 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -574.469158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.469158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.705060 (E_RNA) where: Base-Base interactions energy: -422.404 where: short stacking energy: -158.663 Base-Backbone interact. energy: -0.044 local terms energy: -152.257516 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -554.958838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.958838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.702599 (E_RNA) where: Base-Base interactions energy: -409.118 where: short stacking energy: -158.388 Base-Backbone interact. energy: -0.006 local terms energy: -146.578877 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -556.295628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.295628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.984002 (E_RNA) where: Base-Base interactions energy: -405.371 where: short stacking energy: -156.425 Base-Backbone interact. energy: -0.001 local terms energy: -151.611276 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -539.302166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.302166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.066634 (E_RNA) where: Base-Base interactions energy: -398.101 where: short stacking energy: -145.375 Base-Backbone interact. energy: -0.212 local terms energy: -141.753548 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -47.891 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: 9, replica: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -550.452545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.452545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.990061 (E_RNA) where: Base-Base interactions energy: -405.869 where: short stacking energy: -156.493 Base-Backbone interact. energy: -0.004 local terms energy: -145.116535 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -49.991 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: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -524.783022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.783022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.461731 (E_RNA) where: Base-Base interactions energy: -391.041 where: short stacking energy: -142.449 Base-Backbone interact. energy: -0.003 local terms energy: -134.417565 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -44.597 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: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -589.791127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.791127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.059381 (E_RNA) where: Base-Base interactions energy: -425.403 where: short stacking energy: -158.878 Base-Backbone interact. energy: -0.000 local terms energy: -164.656110 where: bonds (distance) C4'-P energy: -33.129 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -581.745350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.745350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.015334 (E_RNA) where: Base-Base interactions energy: -428.787 where: short stacking energy: -161.810 Base-Backbone interact. energy: -0.002 local terms energy: -153.226153 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -586.711077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.711077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.995169 (E_RNA) where: Base-Base interactions energy: -427.658 where: short stacking energy: -163.440 Base-Backbone interact. energy: -0.001 local terms energy: -159.336489 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -579.256216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.256216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.438591 (E_RNA) where: Base-Base interactions energy: -427.314 where: short stacking energy: -163.828 Base-Backbone interact. energy: -0.001 local terms energy: -152.523239 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -571.034244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.034244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.378976 (E_RNA) where: Base-Base interactions energy: -416.944 where: short stacking energy: -157.448 Base-Backbone interact. energy: -0.244 local terms energy: -154.190788 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -567.406147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.406147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.477903 (E_RNA) where: Base-Base interactions energy: -423.524 where: short stacking energy: -161.151 Base-Backbone interact. energy: -0.005 local terms energy: -143.949344 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -562.217947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.217947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.636334 (E_RNA) where: Base-Base interactions energy: -412.460 where: short stacking energy: -158.103 Base-Backbone interact. energy: -0.003 local terms energy: -150.172859 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -536.498654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.498654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.104929 (E_RNA) where: Base-Base interactions energy: -402.649 where: short stacking energy: -151.612 Base-Backbone interact. energy: -0.001 local terms energy: -134.455043 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -44.344 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -511.874590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.874590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.634357 (E_RNA) where: Base-Base interactions energy: -386.542 where: short stacking energy: -145.623 Base-Backbone interact. energy: -0.027 local terms energy: -126.066032 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -41.706 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -516.412867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.412867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.201289 (E_RNA) where: Base-Base interactions energy: -387.052 where: short stacking energy: -148.329 Base-Backbone interact. energy: -0.001 local terms energy: -130.148889 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -47.407 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: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -590.421135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.421135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.693154 (E_RNA) where: Base-Base interactions energy: -432.999 where: short stacking energy: -164.276 Base-Backbone interact. energy: -0.002 local terms energy: -157.692535 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -588.565710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.565710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.827339 (E_RNA) where: Base-Base interactions energy: -426.799 where: short stacking energy: -160.611 Base-Backbone interact. energy: -0.123 local terms energy: -161.905221 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -50.070 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: 10 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -564.903119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.903119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.485881 (E_RNA) where: Base-Base interactions energy: -421.329 where: short stacking energy: -160.790 Base-Backbone interact. energy: -0.003 local terms energy: -144.153847 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -47.670 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: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -580.086015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.086015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.220248 (E_RNA) where: Base-Base interactions energy: -419.971 where: short stacking energy: -157.878 Base-Backbone interact. energy: -0.002 local terms energy: -160.248191 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -560.056953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.056953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.168086 (E_RNA) where: Base-Base interactions energy: -410.459 where: short stacking energy: -156.506 Base-Backbone interact. energy: -0.006 local terms energy: -152.256102 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.553 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -573.044656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.044656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.744343 (E_RNA) where: Base-Base interactions energy: -416.939 where: short stacking energy: -161.083 Base-Backbone interact. energy: -0.001 local terms energy: -156.803725 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -560.545544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.545544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.933256 (E_RNA) where: Base-Base interactions energy: -410.429 where: short stacking energy: -149.116 Base-Backbone interact. energy: -0.001 local terms energy: -150.503047 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -48.144 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: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -532.979208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.979208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.567840 (E_RNA) where: Base-Base interactions energy: -382.922 where: short stacking energy: -137.461 Base-Backbone interact. energy: -0.001 local terms energy: -150.644371 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -511.919873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.919873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.458098 (E_RNA) where: Base-Base interactions energy: -372.349 where: short stacking energy: -141.931 Base-Backbone interact. energy: -0.028 local terms energy: -142.081663 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -42.521 Dist. restrs. and SS energy: 2.538 (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: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -532.387625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.387625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.721501 (E_RNA) where: Base-Base interactions energy: -396.166 where: short stacking energy: -145.357 Base-Backbone interact. energy: -0.004 local terms energy: -136.550915 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -48.604 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: 1, replica: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -604.121736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.121736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.416701 (E_RNA) where: Base-Base interactions energy: -429.888 where: short stacking energy: -167.055 Base-Backbone interact. energy: -0.001 local terms energy: -174.528073 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -51.802 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -584.676700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.676700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.846134 (E_RNA) where: Base-Base interactions energy: -417.663 where: short stacking energy: -154.629 Base-Backbone interact. energy: -0.157 local terms energy: -167.025712 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -585.163990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.163990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.308265 (E_RNA) where: Base-Base interactions energy: -421.269 where: short stacking energy: -156.982 Base-Backbone interact. energy: -0.000 local terms energy: -164.038738 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -561.360135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.360135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.600615 (E_RNA) where: Base-Base interactions energy: -408.295 where: short stacking energy: -150.966 Base-Backbone interact. energy: -0.408 local terms energy: -152.896912 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -46.846 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -578.426749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.426749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.780250 (E_RNA) where: Base-Base interactions energy: -417.248 where: short stacking energy: -157.926 Base-Backbone interact. energy: -0.000 local terms energy: -161.531717 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -545.206710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.206710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.496074 (E_RNA) where: Base-Base interactions energy: -393.748 where: short stacking energy: -148.803 Base-Backbone interact. energy: -0.613 local terms energy: -151.135064 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -45.265 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -562.521102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.521102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.780668 (E_RNA) where: Base-Base interactions energy: -419.061 where: short stacking energy: -160.403 Base-Backbone interact. energy: -0.001 local terms energy: -143.718685 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -49.094 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: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -534.336105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.336105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.705311 (E_RNA) where: Base-Base interactions energy: -394.237 where: short stacking energy: -148.936 Base-Backbone interact. energy: -0.042 local terms energy: -140.427222 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -46.356 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -534.907839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.907839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.427769 (E_RNA) where: Base-Base interactions energy: -389.830 where: short stacking energy: -147.290 Base-Backbone interact. energy: -0.163 local terms energy: -145.435024 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -487.142844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.142844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.760977 (E_RNA) where: Base-Base interactions energy: -369.232 where: short stacking energy: -138.853 Base-Backbone interact. energy: -0.043 local terms energy: -120.902106 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -42.330 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.417 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -598.617494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.617494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.040508 (E_RNA) where: Base-Base interactions energy: -435.563 where: short stacking energy: -167.293 Base-Backbone interact. energy: -0.002 local terms energy: -163.475638 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -51.676 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -600.065431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.065431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.276096 (E_RNA) where: Base-Base interactions energy: -435.391 where: short stacking energy: -168.812 Base-Backbone interact. energy: -0.002 local terms energy: -164.883792 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -33.432 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -578.819641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.819641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.996569 (E_RNA) where: Base-Base interactions energy: -420.189 where: short stacking energy: -156.725 Base-Backbone interact. energy: -0.042 local terms energy: -158.765300 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -579.903240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.903240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.966342 (E_RNA) where: Base-Base interactions energy: -427.941 where: short stacking energy: -160.608 Base-Backbone interact. energy: -0.000 local terms energy: -152.025483 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -563.862936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.862936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.055893 (E_RNA) where: Base-Base interactions energy: -406.306 where: short stacking energy: -157.852 Base-Backbone interact. energy: -0.000 local terms energy: -157.749736 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -545.748829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.748829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.065141 (E_RNA) where: Base-Base interactions energy: -416.435 where: short stacking energy: -160.312 Base-Backbone interact. energy: -0.039 local terms energy: -131.649069 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.058 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -544.392080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.392080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.967186 (E_RNA) where: Base-Base interactions energy: -395.017 where: short stacking energy: -146.740 Base-Backbone interact. energy: -0.025 local terms energy: -149.925154 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -47.291 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: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -539.151532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.151532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.589796 (E_RNA) where: Base-Base interactions energy: -397.611 where: short stacking energy: -152.251 Base-Backbone interact. energy: -0.001 local terms energy: -141.977628 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -45.931 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -523.948240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.948240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.648089 (E_RNA) where: Base-Base interactions energy: -398.001 where: short stacking energy: -151.656 Base-Backbone interact. energy: -0.254 local terms energy: -126.392968 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -44.699 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -494.415694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.415694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.737959 (E_RNA) where: Base-Base interactions energy: -379.375 where: short stacking energy: -134.318 Base-Backbone interact. energy: 2.183 local terms energy: -117.835300 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -41.520 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -604.245200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.245200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.442807 (E_RNA) where: Base-Base interactions energy: -437.978 where: short stacking energy: -167.615 Base-Backbone interact. energy: -0.042 local terms energy: -166.422111 where: bonds (distance) C4'-P energy: -33.069 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -598.809653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.809653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.851751 (E_RNA) where: Base-Base interactions energy: -434.604 where: short stacking energy: -163.298 Base-Backbone interact. energy: -0.000 local terms energy: -164.247470 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -570.917908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.917908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.077905 (E_RNA) where: Base-Base interactions energy: -417.898 where: short stacking energy: -154.229 Base-Backbone interact. energy: -0.001 local terms energy: -153.178590 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -50.548 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: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -573.341638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.341638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.634020 (E_RNA) where: Base-Base interactions energy: -413.345 where: short stacking energy: -153.861 Base-Backbone interact. energy: -0.002 local terms energy: -160.287008 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -50.513 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: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -560.428635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.428635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.771732 (E_RNA) where: Base-Base interactions energy: -411.324 where: short stacking energy: -154.428 Base-Backbone interact. energy: -0.010 local terms energy: -149.437736 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -45.134 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: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -553.224761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.224761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.447541 (E_RNA) where: Base-Base interactions energy: -401.962 where: short stacking energy: -150.064 Base-Backbone interact. energy: -0.164 local terms energy: -151.321321 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -555.367160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.367160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.558678 (E_RNA) where: Base-Base interactions energy: -415.436 where: short stacking energy: -154.503 Base-Backbone interact. energy: -1.025 local terms energy: -139.097581 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -542.885162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.885162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.299452 (E_RNA) where: Base-Base interactions energy: -396.496 where: short stacking energy: -150.009 Base-Backbone interact. energy: -0.118 local terms energy: -146.685153 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -517.546951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.546951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.075108 (E_RNA) where: Base-Base interactions energy: -391.093 where: short stacking energy: -145.335 Base-Backbone interact. energy: -0.454 local terms energy: -126.528956 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -44.056 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -477.141602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.141602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.290643 (E_RNA) where: Base-Base interactions energy: -346.154 where: short stacking energy: -132.081 Base-Backbone interact. energy: 0.354 local terms energy: -132.490625 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -42.147 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: 1, replica: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -601.469090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.469090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.729179 (E_RNA) where: Base-Base interactions energy: -430.618 where: short stacking energy: -163.845 Base-Backbone interact. energy: -0.000 local terms energy: -171.110453 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -49.484 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: 359 Temperature: 0.950000 Total energy: -598.203533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.203533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.293653 (E_RNA) where: Base-Base interactions energy: -432.755 where: short stacking energy: -167.420 Base-Backbone interact. energy: -0.124 local terms energy: -165.414151 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -576.764885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.764885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.436350 (E_RNA) where: Base-Base interactions energy: -415.277 where: short stacking energy: -161.689 Base-Backbone interact. energy: -0.001 local terms energy: -162.159237 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -47.477 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: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -579.467815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.467815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.649435 (E_RNA) where: Base-Base interactions energy: -412.417 where: short stacking energy: -150.428 Base-Backbone interact. energy: 0.057 local terms energy: -167.288989 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -562.519876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.519876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.643223 (E_RNA) where: Base-Base interactions energy: -415.698 where: short stacking energy: -158.881 Base-Backbone interact. energy: -0.006 local terms energy: -146.938548 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -553.552155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.552155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.880422 (E_RNA) where: Base-Base interactions energy: -403.461 where: short stacking energy: -158.162 Base-Backbone interact. energy: -0.001 local terms energy: -150.739246 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -549.411086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.411086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.759699 (E_RNA) where: Base-Base interactions energy: -404.789 where: short stacking energy: -151.196 Base-Backbone interact. energy: -0.018 local terms energy: -144.952308 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -45.341 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -521.223256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.223256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.469222 (E_RNA) where: Base-Base interactions energy: -376.616 where: short stacking energy: -141.785 Base-Backbone interact. energy: -0.020 local terms energy: -144.833525 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -41.047 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: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -526.800716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.800716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.000491 (E_RNA) where: Base-Base interactions energy: -396.177 where: short stacking energy: -146.801 Base-Backbone interact. energy: -0.025 local terms energy: -130.798083 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -47.577 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: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -495.401430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.401430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.712482 (E_RNA) where: Base-Base interactions energy: -363.577 where: short stacking energy: -132.665 Base-Backbone interact. energy: -0.014 local terms energy: -132.120700 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -40.614 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: 1, replica: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -600.229365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.229365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.278996 (E_RNA) where: Base-Base interactions energy: -436.960 where: short stacking energy: -166.097 Base-Backbone interact. energy: -0.001 local terms energy: -163.318278 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -595.165662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.165662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.334626 (E_RNA) where: Base-Base interactions energy: -435.712 where: short stacking energy: -162.043 Base-Backbone interact. energy: -0.122 local terms energy: -159.500659 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -53.100 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: 360 Temperature: 1.000000 Total energy: -584.199984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.199984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.706392 (E_RNA) where: Base-Base interactions energy: -427.739 where: short stacking energy: -169.187 Base-Backbone interact. energy: -0.156 local terms energy: -156.810961 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -580.744696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.744696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.920262 (E_RNA) where: Base-Base interactions energy: -426.819 where: short stacking energy: -164.489 Base-Backbone interact. energy: -0.001 local terms energy: -154.100411 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -562.798441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.798441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.933347 (E_RNA) where: Base-Base interactions energy: -403.892 where: short stacking energy: -153.350 Base-Backbone interact. energy: 2.742 local terms energy: -162.674320 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -35.785 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -46.145 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -553.951998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.951998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.194935 (E_RNA) where: Base-Base interactions energy: -403.871 where: short stacking energy: -154.253 Base-Backbone interact. energy: -0.000 local terms energy: -150.323915 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -47.484 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: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -550.571048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.571048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.601452 (E_RNA) where: Base-Base interactions energy: -406.875 where: short stacking energy: -144.545 Base-Backbone interact. energy: -0.001 local terms energy: -143.725358 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -44.452 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -519.647286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.647286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.296370 (E_RNA) where: Base-Base interactions energy: -385.160 where: short stacking energy: -140.690 Base-Backbone interact. energy: -0.025 local terms energy: -135.110957 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -39.883 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: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -529.766529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.766529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.150147 (E_RNA) where: Base-Base interactions energy: -403.432 where: short stacking energy: -153.437 Base-Backbone interact. energy: -0.013 local terms energy: -126.705359 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -44.535 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: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -486.933710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.933710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.587025 (E_RNA) where: Base-Base interactions energy: -355.592 where: short stacking energy: -130.169 Base-Backbone interact. energy: -0.015 local terms energy: -132.979989 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -590.637745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.637745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.772685 (E_RNA) where: Base-Base interactions energy: -421.229 where: short stacking energy: -167.635 Base-Backbone interact. energy: -0.011 local terms energy: -169.532357 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -50.213 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: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -598.160434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.160434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.369967 (E_RNA) where: Base-Base interactions energy: -432.310 where: short stacking energy: -171.112 Base-Backbone interact. energy: -0.001 local terms energy: -166.058665 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -586.830551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.830551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.984044 (E_RNA) where: Base-Base interactions energy: -427.623 where: short stacking energy: -163.216 Base-Backbone interact. energy: -0.000 local terms energy: -159.360643 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -577.842035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.842035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.982899 (E_RNA) where: Base-Base interactions energy: -425.635 where: short stacking energy: -162.640 Base-Backbone interact. energy: -0.045 local terms energy: -152.303077 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -561.928927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.928927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.221146 (E_RNA) where: Base-Base interactions energy: -411.842 where: short stacking energy: -159.063 Base-Backbone interact. energy: -0.727 local terms energy: -150.301158 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -546.161917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.161917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.585280 (E_RNA) where: Base-Base interactions energy: -410.892 where: short stacking energy: -148.295 Base-Backbone interact. energy: 0.073 local terms energy: -135.766135 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -43.998 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: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -544.689724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.689724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.024746 (E_RNA) where: Base-Base interactions energy: -407.193 where: short stacking energy: -152.132 Base-Backbone interact. energy: -0.005 local terms energy: -137.827559 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -47.278 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -537.676563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.676563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.109299 (E_RNA) where: Base-Base interactions energy: -407.441 where: short stacking energy: -153.186 Base-Backbone interact. energy: -0.001 local terms energy: -130.667103 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -44.608 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: 9, replica: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -527.219075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.219075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.795100 (E_RNA) where: Base-Base interactions energy: -398.283 where: short stacking energy: -146.077 Base-Backbone interact. energy: -0.318 local terms energy: -129.193925 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -42.301 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: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -474.650368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.650368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.454376 (E_RNA) where: Base-Base interactions energy: -341.567 where: short stacking energy: -121.373 Base-Backbone interact. energy: -0.001 local terms energy: -135.886217 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -40.728 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -599.300725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.300725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.395062 (E_RNA) where: Base-Base interactions energy: -428.052 where: short stacking energy: -165.854 Base-Backbone interact. energy: -0.042 local terms energy: -171.300802 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -50.845 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: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -600.418338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.418338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.539133 (E_RNA) where: Base-Base interactions energy: -439.592 where: short stacking energy: -168.346 Base-Backbone interact. energy: -0.001 local terms energy: -160.946396 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -575.344827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.344827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.705111 (E_RNA) where: Base-Base interactions energy: -415.093 where: short stacking energy: -155.218 Base-Backbone interact. energy: -0.010 local terms energy: -160.601434 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -586.491431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.491431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.675576 (E_RNA) where: Base-Base interactions energy: -423.229 where: short stacking energy: -158.467 Base-Backbone interact. energy: -0.025 local terms energy: -163.421292 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -52.452 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -565.269423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.269423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.666726 (E_RNA) where: Base-Base interactions energy: -414.495 where: short stacking energy: -156.365 Base-Backbone interact. energy: -0.001 local terms energy: -151.171246 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -48.475 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: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -550.560963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.560963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.650796 (E_RNA) where: Base-Base interactions energy: -402.759 where: short stacking energy: -149.640 Base-Backbone interact. energy: -0.001 local terms energy: -147.890451 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -48.334 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: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -543.818436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.818436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.964123 (E_RNA) where: Base-Base interactions energy: -412.161 where: short stacking energy: -151.700 Base-Backbone interact. energy: -0.001 local terms energy: -131.801778 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -45.227 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: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -546.233382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.233382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.509360 (E_RNA) where: Base-Base interactions energy: -405.706 where: short stacking energy: -155.740 Base-Backbone interact. energy: -0.018 local terms energy: -140.785599 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -492.981559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.981559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.440045 (E_RNA) where: Base-Base interactions energy: -372.147 where: short stacking energy: -135.361 Base-Backbone interact. energy: -0.066 local terms energy: -121.226494 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -43.330 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -452.124084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.124084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.252002 (E_RNA) where: Base-Base interactions energy: -336.632 where: short stacking energy: -113.302 Base-Backbone interact. energy: 0.560 local terms energy: -120.179851 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -36.208 Dist. restrs. and SS energy: 4.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -601.596879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.596879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.675590 (E_RNA) where: Base-Base interactions energy: -434.796 where: short stacking energy: -169.188 Base-Backbone interact. energy: -0.045 local terms energy: -166.835210 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -52.351 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: 363 Temperature: 0.950000 Total energy: -585.628254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.628254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.753278 (E_RNA) where: Base-Base interactions energy: -423.971 where: short stacking energy: -158.709 Base-Backbone interact. energy: -0.001 local terms energy: -161.781809 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -602.566897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.566897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.617079 (E_RNA) where: Base-Base interactions energy: -435.740 where: short stacking energy: -165.467 Base-Backbone interact. energy: -0.000 local terms energy: -166.876354 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -580.208508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.208508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.526584 (E_RNA) where: Base-Base interactions energy: -413.756 where: short stacking energy: -151.939 Base-Backbone interact. energy: -0.003 local terms energy: -166.767743 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -571.535456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.535456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.220217 (E_RNA) where: Base-Base interactions energy: -416.746 where: short stacking energy: -164.234 Base-Backbone interact. energy: -0.001 local terms energy: -155.473099 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -549.752252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.752252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.206126 (E_RNA) where: Base-Base interactions energy: -413.434 where: short stacking energy: -156.227 Base-Backbone interact. energy: -0.239 local terms energy: -136.532793 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -549.314381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.314381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.513799 (E_RNA) where: Base-Base interactions energy: -412.049 where: short stacking energy: -155.877 Base-Backbone interact. energy: -0.005 local terms energy: -137.459957 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -47.339 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: 8, replica: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -520.241453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.241453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.912054 (E_RNA) where: Base-Base interactions energy: -389.322 where: short stacking energy: -147.863 Base-Backbone interact. energy: 0.205 local terms energy: -131.835122 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -44.569 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -548.401047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.401047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.679544 (E_RNA) where: Base-Base interactions energy: -400.315 where: short stacking energy: -153.655 Base-Backbone interact. energy: -0.089 local terms energy: -148.275980 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -482.065044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.065044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.061365 (E_RNA) where: Base-Base interactions energy: -350.435 where: short stacking energy: -119.805 Base-Backbone interact. energy: -0.272 local terms energy: -134.780031 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -39.201 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -598.527726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.527726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.788693 (E_RNA) where: Base-Base interactions energy: -433.378 where: short stacking energy: -165.033 Base-Backbone interact. energy: -0.001 local terms energy: -165.409872 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -597.779678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.779678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.898451 (E_RNA) where: Base-Base interactions energy: -430.547 where: short stacking energy: -168.420 Base-Backbone interact. energy: -0.002 local terms energy: -168.514438 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -581.985099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.985099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.231591 (E_RNA) where: Base-Base interactions energy: -422.765 where: short stacking energy: -157.345 Base-Backbone interact. energy: -0.015 local terms energy: -159.451576 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -50.170 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: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -573.034903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.034903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.070222 (E_RNA) where: Base-Base interactions energy: -412.635 where: short stacking energy: -155.876 Base-Backbone interact. energy: -0.122 local terms energy: -160.313565 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -49.031 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: 5, replica: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -565.184623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.184623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.877091 (E_RNA) where: Base-Base interactions energy: -419.756 where: short stacking energy: -160.936 Base-Backbone interact. energy: -0.041 local terms energy: -146.079932 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -46.218 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: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -572.237056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.237056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.538387 (E_RNA) where: Base-Base interactions energy: -412.285 where: short stacking energy: -156.841 Base-Backbone interact. energy: -0.001 local terms energy: -160.253011 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -50.477 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: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -538.869316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.869316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.073816 (E_RNA) where: Base-Base interactions energy: -397.612 where: short stacking energy: -154.635 Base-Backbone interact. energy: -0.011 local terms energy: -141.450774 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -550.371673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.371673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.498562 (E_RNA) where: Base-Base interactions energy: -401.618 where: short stacking energy: -151.020 Base-Backbone interact. energy: -0.017 local terms energy: -148.863479 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -47.316 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: 9, replica: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -545.568368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.568368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.709336 (E_RNA) where: Base-Base interactions energy: -400.580 where: short stacking energy: -149.391 Base-Backbone interact. energy: 0.628 local terms energy: -145.757341 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -49.346 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: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -467.588929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.588929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.572818 (E_RNA) where: Base-Base interactions energy: -340.288 where: short stacking energy: -130.065 Base-Backbone interact. energy: -0.288 local terms energy: -133.996378 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -38.122 Dist. restrs. and SS energy: 6.984 (S_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: 365 Temperature: 0.900000 Total energy: -594.407847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.407847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.792223 (E_RNA) where: Base-Base interactions energy: -423.121 where: short stacking energy: -159.731 Base-Backbone interact. energy: -0.002 local terms energy: -171.669740 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -51.286 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -584.793911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.793911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.847570 (E_RNA) where: Base-Base interactions energy: -428.296 where: short stacking energy: -162.207 Base-Backbone interact. energy: -0.001 local terms energy: -156.550177 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -588.487109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.487109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.887819 (E_RNA) where: Base-Base interactions energy: -427.200 where: short stacking energy: -161.517 Base-Backbone interact. energy: -0.000 local terms energy: -161.688101 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -48.858 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: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -571.318674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.318674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.689562 (E_RNA) where: Base-Base interactions energy: -418.901 where: short stacking energy: -160.798 Base-Backbone interact. energy: -0.006 local terms energy: -152.782823 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -568.375812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.375812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.702818 (E_RNA) where: Base-Base interactions energy: -415.829 where: short stacking energy: -156.719 Base-Backbone interact. energy: -0.001 local terms energy: -152.872687 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -45.808 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: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -561.903669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.903669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.987500 (E_RNA) where: Base-Base interactions energy: -414.704 where: short stacking energy: -157.959 Base-Backbone interact. energy: -0.001 local terms energy: -147.283030 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -15.285 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -51.675 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: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -537.436840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.436840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.792918 (E_RNA) where: Base-Base interactions energy: -392.898 where: short stacking energy: -147.313 Base-Backbone interact. energy: -0.002 local terms energy: -144.892713 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -556.400952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.400952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.706432 (E_RNA) where: Base-Base interactions energy: -413.085 where: short stacking energy: -151.480 Base-Backbone interact. energy: -0.009 local terms energy: -143.612388 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -46.626 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -539.251452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.251452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.613426 (E_RNA) where: Base-Base interactions energy: -398.243 where: short stacking energy: -150.297 Base-Backbone interact. energy: -0.004 local terms energy: -141.366819 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -473.250609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.250609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.969387 (E_RNA) where: Base-Base interactions energy: -344.620 where: short stacking energy: -127.172 Base-Backbone interact. energy: 0.023 local terms energy: -129.372210 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -38.468 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: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -597.641242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.641242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.881824 (E_RNA) where: Base-Base interactions energy: -430.040 where: short stacking energy: -166.004 Base-Backbone interact. energy: -0.007 local terms energy: -167.834486 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -51.874 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -586.546758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.546758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.766098 (E_RNA) where: Base-Base interactions energy: -422.653 where: short stacking energy: -156.968 Base-Backbone interact. energy: -0.003 local terms energy: -164.110641 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -50.708 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: 10 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -584.347674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.347674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.562346 (E_RNA) where: Base-Base interactions energy: -428.045 where: short stacking energy: -163.624 Base-Backbone interact. energy: -0.157 local terms energy: -156.360387 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -48.203 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: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -575.855205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.855205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.964574 (E_RNA) where: Base-Base interactions energy: -414.412 where: short stacking energy: -155.721 Base-Backbone interact. energy: -0.002 local terms energy: -161.550050 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -573.144453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.144453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.252034 (E_RNA) where: Base-Base interactions energy: -406.874 where: short stacking energy: -156.275 Base-Backbone interact. energy: -0.001 local terms energy: -166.376731 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -49.816 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: 366 Temperature: 1.150000 Total energy: -570.685853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.685853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.920765 (E_RNA) where: Base-Base interactions energy: -416.842 where: short stacking energy: -159.749 Base-Backbone interact. energy: -0.002 local terms energy: -154.075823 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -49.925 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: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -561.156615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.156615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.334908 (E_RNA) where: Base-Base interactions energy: -415.166 where: short stacking energy: -156.717 Base-Backbone interact. energy: -0.003 local terms energy: -146.166302 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -48.472 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: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -541.854580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.854580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.169537 (E_RNA) where: Base-Base interactions energy: -401.343 where: short stacking energy: -146.426 Base-Backbone interact. energy: -0.001 local terms energy: -140.825627 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -532.951162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.951162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.109414 (E_RNA) where: Base-Base interactions energy: -398.971 where: short stacking energy: -144.819 Base-Backbone interact. energy: -0.001 local terms energy: -134.137702 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -45.036 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -448.590333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.590333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.068548 (E_RNA) where: Base-Base interactions energy: -337.371 where: short stacking energy: -129.288 Base-Backbone interact. energy: -1.184 local terms energy: -117.844180 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -36.569 Dist. restrs. and SS energy: 7.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -596.592865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.592865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.849500 (E_RNA) where: Base-Base interactions energy: -434.699 where: short stacking energy: -163.938 Base-Backbone interact. energy: -0.166 local terms energy: -161.983778 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -52.271 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -591.681952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.681952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.139639 (E_RNA) where: Base-Base interactions energy: -425.570 where: short stacking energy: -161.909 Base-Backbone interact. energy: -0.008 local terms energy: -166.561973 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -52.590 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: 3, replica: 10 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -576.878757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.878757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.070794 (E_RNA) where: Base-Base interactions energy: -427.392 where: short stacking energy: -163.861 Base-Backbone interact. energy: -0.000 local terms energy: -149.678786 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -51.300 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: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -586.401841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.401841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.633511 (E_RNA) where: Base-Base interactions energy: -429.881 where: short stacking energy: -166.590 Base-Backbone interact. energy: -0.001 local terms energy: -156.751272 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -52.273 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: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -573.295284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.295284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.757521 (E_RNA) where: Base-Base interactions energy: -412.576 where: short stacking energy: -159.695 Base-Backbone interact. energy: -0.010 local terms energy: -161.171615 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -563.287814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.287814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.651011 (E_RNA) where: Base-Base interactions energy: -409.084 where: short stacking energy: -155.510 Base-Backbone interact. energy: -0.293 local terms energy: -154.274035 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -570.257274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.257274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.408233 (E_RNA) where: Base-Base interactions energy: -415.749 where: short stacking energy: -159.334 Base-Backbone interact. energy: -0.012 local terms energy: -154.647739 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -537.989794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.989794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.568982 (E_RNA) where: Base-Base interactions energy: -403.093 where: short stacking energy: -152.330 Base-Backbone interact. energy: -0.003 local terms energy: -135.472439 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -45.297 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -541.502892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.502892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.872580 (E_RNA) where: Base-Base interactions energy: -400.430 where: short stacking energy: -149.616 Base-Backbone interact. energy: -0.046 local terms energy: -141.396218 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -48.594 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: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -442.017393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.017393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.355445 (E_RNA) where: Base-Base interactions energy: -323.543 where: short stacking energy: -119.688 Base-Backbone interact. energy: -0.416 local terms energy: -123.397360 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -32.790 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: 1, replica: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -602.881956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.881956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.051160 (E_RNA) where: Base-Base interactions energy: -431.298 where: short stacking energy: -163.352 Base-Backbone interact. energy: -0.125 local terms energy: -171.628066 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -585.106550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.106550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.270138 (E_RNA) where: Base-Base interactions energy: -429.462 where: short stacking energy: -164.333 Base-Backbone interact. energy: -0.001 local terms energy: -155.807249 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -49.214 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: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -589.714585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.714585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.948107 (E_RNA) where: Base-Base interactions energy: -425.897 where: short stacking energy: -167.803 Base-Backbone interact. energy: -0.001 local terms energy: -164.050739 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -52.169 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -572.880143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.880143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.140017 (E_RNA) where: Base-Base interactions energy: -417.523 where: short stacking energy: -161.102 Base-Backbone interact. energy: -0.000 local terms energy: -155.616651 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -48.577 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: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -571.859625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.859625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.086429 (E_RNA) where: Base-Base interactions energy: -414.625 where: short stacking energy: -155.578 Base-Backbone interact. energy: -0.002 local terms energy: -157.459170 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -557.180739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.180739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.178664 (E_RNA) where: Base-Base interactions energy: -409.852 where: short stacking energy: -157.198 Base-Backbone interact. energy: -0.007 local terms energy: -148.319228 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -47.511 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: 7, replica: 7 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -545.551347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.551347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.191654 (E_RNA) where: Base-Base interactions energy: -402.450 where: short stacking energy: -148.425 Base-Backbone interact. energy: -0.005 local terms energy: -143.736784 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -46.377 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -564.003473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.003473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.562131 (E_RNA) where: Base-Base interactions energy: -411.591 where: short stacking energy: -153.489 Base-Backbone interact. energy: -0.001 local terms energy: -152.969962 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -539.535691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.535691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.790819 (E_RNA) where: Base-Base interactions energy: -408.095 where: short stacking energy: -153.287 Base-Backbone interact. energy: -0.002 local terms energy: -131.693737 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -396.709551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.709551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.674943 (E_RNA) where: Base-Base interactions energy: -305.362 where: short stacking energy: -106.409 Base-Backbone interact. energy: 5.868 local terms energy: -106.181076 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -33.903 Dist. restrs. and SS energy: 8.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -604.263980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.263980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.310414 (E_RNA) where: Base-Base interactions energy: -433.667 where: short stacking energy: -163.633 Base-Backbone interact. energy: -0.001 local terms energy: -170.642058 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -51.966 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: 3 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -584.274495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.274495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.755455 (E_RNA) where: Base-Base interactions energy: -430.360 where: short stacking energy: -160.333 Base-Backbone interact. energy: -0.045 local terms energy: -154.350674 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -47.801 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: 3, replica: 5 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -577.852706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.852706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.446759 (E_RNA) where: Base-Base interactions energy: -424.019 where: short stacking energy: -162.382 Base-Backbone interact. energy: -0.002 local terms energy: -154.425493 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -50.193 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: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -576.158992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.158992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.642746 (E_RNA) where: Base-Base interactions energy: -415.593 where: short stacking energy: -154.513 Base-Backbone interact. energy: -0.000 local terms energy: -161.049526 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -51.748 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -574.158379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.158379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.960079 (E_RNA) where: Base-Base interactions energy: -422.389 where: short stacking energy: -159.405 Base-Backbone interact. energy: -0.413 local terms energy: -152.158516 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -51.737 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -561.875373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.875373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.697018 (E_RNA) where: Base-Base interactions energy: -411.925 where: short stacking energy: -158.463 Base-Backbone interact. energy: -0.001 local terms energy: -150.770413 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -48.934 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: 7, replica: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -555.656834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.656834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.130351 (E_RNA) where: Base-Base interactions energy: -405.104 where: short stacking energy: -156.332 Base-Backbone interact. energy: -0.022 local terms energy: -151.003842 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -47.299 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: 9 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -553.749230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.749230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.258669 (E_RNA) where: Base-Base interactions energy: -396.869 where: short stacking energy: -148.810 Base-Backbone interact. energy: -0.001 local terms energy: -157.388814 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -548.142074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.142074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.405440 (E_RNA) where: Base-Base interactions energy: -406.804 where: short stacking energy: -156.562 Base-Backbone interact. energy: -0.001 local terms energy: -143.195981 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -46.502 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.596 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -390.817106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.817106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.778436 (E_RNA) where: Base-Base interactions energy: -289.529 where: short stacking energy: -112.573 Base-Backbone interact. energy: -0.367 local terms energy: -121.882446 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -35.993 Dist. restrs. and SS energy: 20.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -587.436139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.436139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.723096 (E_RNA) where: Base-Base interactions energy: -425.412 where: short stacking energy: -156.557 Base-Backbone interact. energy: 1.048 local terms energy: -163.359029 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -48.859 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: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -594.639993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.639993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.791821 (E_RNA) where: Base-Base interactions energy: -427.691 where: short stacking energy: -159.018 Base-Backbone interact. energy: -0.000 local terms energy: -167.100412 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -50.060 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: 370 Temperature: 1.000000 Total energy: -581.798374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.798374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.919049 (E_RNA) where: Base-Base interactions energy: -427.706 where: short stacking energy: -158.181 Base-Backbone interact. energy: -0.008 local terms energy: -154.205411 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -570.247258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.247258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.618462 (E_RNA) where: Base-Base interactions energy: -412.895 where: short stacking energy: -154.108 Base-Backbone interact. energy: -0.001 local terms energy: -157.722621 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -571.242838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.242838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.562946 (E_RNA) where: Base-Base interactions energy: -413.260 where: short stacking energy: -151.083 Base-Backbone interact. energy: -0.002 local terms energy: -158.301526 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -50.852 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: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -559.117808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.117808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.380028 (E_RNA) where: Base-Base interactions energy: -402.676 where: short stacking energy: -154.955 Base-Backbone interact. energy: 0.805 local terms energy: -157.509304 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -560.281271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.281271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.387566 (E_RNA) where: Base-Base interactions energy: -414.436 where: short stacking energy: -154.775 Base-Backbone interact. energy: -0.015 local terms energy: -145.936491 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -50.553 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: 8, replica: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -543.308496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.308496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.909704 (E_RNA) where: Base-Base interactions energy: -392.120 where: short stacking energy: -153.149 Base-Backbone interact. energy: -0.219 local terms energy: -151.571085 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -534.792260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.792260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.210189 (E_RNA) where: Base-Base interactions energy: -405.841 where: short stacking energy: -155.677 Base-Backbone interact. energy: -0.001 local terms energy: -129.502769 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -445.840463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.840463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.542660 (E_RNA) where: Base-Base interactions energy: -330.567 where: short stacking energy: -122.975 Base-Backbone interact. energy: -0.653 local terms energy: -129.322331 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -37.328 Dist. restrs. and SS energy: 14.702 (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: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -588.241482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.241482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.697062 (E_RNA) where: Base-Base interactions energy: -427.346 where: short stacking energy: -161.165 Base-Backbone interact. energy: -0.001 local terms energy: -161.350658 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -49.357 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: 2, replica: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -600.637324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.637324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.697805 (E_RNA) where: Base-Base interactions energy: -438.319 where: short stacking energy: -164.060 Base-Backbone interact. energy: -0.001 local terms energy: -162.377850 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -589.808935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.808935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.039143 (E_RNA) where: Base-Base interactions energy: -425.618 where: short stacking energy: -167.415 Base-Backbone interact. energy: -0.000 local terms energy: -164.421322 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -51.927 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -576.871548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.871548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.028870 (E_RNA) where: Base-Base interactions energy: -424.463 where: short stacking energy: -160.615 Base-Backbone interact. energy: -0.818 local terms energy: -151.747728 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -560.728761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.728761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.859924 (E_RNA) where: Base-Base interactions energy: -412.206 where: short stacking energy: -156.596 Base-Backbone interact. energy: -0.002 local terms energy: -148.651710 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -567.980125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.980125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.439582 (E_RNA) where: Base-Base interactions energy: -415.931 where: short stacking energy: -159.818 Base-Backbone interact. energy: -0.290 local terms energy: -152.218746 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -557.558963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.558963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.989767 (E_RNA) where: Base-Base interactions energy: -424.703 where: short stacking energy: -167.917 Base-Backbone interact. energy: -0.128 local terms energy: -133.326458 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -11.829 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -557.271240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.271240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.465809 (E_RNA) where: Base-Base interactions energy: -406.855 where: short stacking energy: -156.074 Base-Backbone interact. energy: -0.011 local terms energy: -150.599412 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -48.665 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: 9, replica: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -544.807836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.807836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.967011 (E_RNA) where: Base-Base interactions energy: -400.127 where: short stacking energy: -149.112 Base-Backbone interact. energy: -0.298 local terms energy: -144.992527 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -439.179664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.179664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.704704 (E_RNA) where: Base-Base interactions energy: -317.526 where: short stacking energy: -122.147 Base-Backbone interact. energy: -1.155 local terms energy: -130.023401 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -39.166 Dist. restrs. and SS energy: 9.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -602.248553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.248553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.308384 (E_RNA) where: Base-Base interactions energy: -441.326 where: short stacking energy: -167.926 Base-Backbone interact. energy: -0.182 local terms energy: -160.800092 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -589.681533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.681533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.028309 (E_RNA) where: Base-Base interactions energy: -430.943 where: short stacking energy: -167.436 Base-Backbone interact. energy: -0.001 local terms energy: -159.084993 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -580.646879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.646879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.793517 (E_RNA) where: Base-Base interactions energy: -420.711 where: short stacking energy: -156.682 Base-Backbone interact. energy: -0.001 local terms energy: -160.081398 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -51.237 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: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -579.143939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.143939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.406114 (E_RNA) where: Base-Base interactions energy: -420.147 where: short stacking energy: -163.190 Base-Backbone interact. energy: -0.007 local terms energy: -159.252204 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -52.731 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -564.392716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.392716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.571121 (E_RNA) where: Base-Base interactions energy: -417.565 where: short stacking energy: -159.304 Base-Backbone interact. energy: -0.010 local terms energy: -146.996851 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -48.985 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: 6, replica: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -563.904055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.904055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.149904 (E_RNA) where: Base-Base interactions energy: -416.303 where: short stacking energy: -158.888 Base-Backbone interact. energy: -0.013 local terms energy: -147.833851 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -48.560 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: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -553.980573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.980573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.359135 (E_RNA) where: Base-Base interactions energy: -407.930 where: short stacking energy: -148.439 Base-Backbone interact. energy: -0.293 local terms energy: -146.136537 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -49.100 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: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -546.442449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.442449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.696901 (E_RNA) where: Base-Base interactions energy: -406.016 where: short stacking energy: -145.049 Base-Backbone interact. energy: -0.006 local terms energy: -140.675464 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -45.927 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -558.552686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.552686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.973463 (E_RNA) where: Base-Base interactions energy: -410.205 where: short stacking energy: -153.756 Base-Backbone interact. energy: -0.007 local terms energy: -148.761889 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -428.833724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.833724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.000529 (E_RNA) where: Base-Base interactions energy: -331.415 where: short stacking energy: -126.503 Base-Backbone interact. energy: -0.416 local terms energy: -109.169446 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: 12.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -596.126159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.126159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.238363 (E_RNA) where: Base-Base interactions energy: -431.877 where: short stacking energy: -165.621 Base-Backbone interact. energy: -0.001 local terms energy: -164.360588 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -48.814 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: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -592.021265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.021265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.212315 (E_RNA) where: Base-Base interactions energy: -431.460 where: short stacking energy: -159.788 Base-Backbone interact. energy: -0.003 local terms energy: -160.749184 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -586.578865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.578865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.698458 (E_RNA) where: Base-Base interactions energy: -435.861 where: short stacking energy: -161.781 Base-Backbone interact. energy: -0.159 local terms energy: -150.678375 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -583.320300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.320300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.924337 (E_RNA) where: Base-Base interactions energy: -418.583 where: short stacking energy: -162.019 Base-Backbone interact. energy: -0.000 local terms energy: -165.613456 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -33.745 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -52.029 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -562.645626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.645626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.526161 (E_RNA) where: Base-Base interactions energy: -421.535 where: short stacking energy: -159.500 Base-Backbone interact. energy: -0.006 local terms energy: -141.984573 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -567.696038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.696038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.878047 (E_RNA) where: Base-Base interactions energy: -413.307 where: short stacking energy: -158.396 Base-Backbone interact. energy: -0.001 local terms energy: -154.570280 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -49.935 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: 7, replica: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -556.850944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.850944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.843160 (E_RNA) where: Base-Base interactions energy: -415.655 where: short stacking energy: -158.217 Base-Backbone interact. energy: -0.001 local terms energy: -142.186982 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -46.283 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: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -558.227418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.227418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.711315 (E_RNA) where: Base-Base interactions energy: -406.097 where: short stacking energy: -157.674 Base-Backbone interact. energy: -0.018 local terms energy: -152.596381 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -553.974197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.974197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.061684 (E_RNA) where: Base-Base interactions energy: -398.770 where: short stacking energy: -150.920 Base-Backbone interact. energy: -0.007 local terms energy: -155.452185 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -438.920804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.920804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.407983 (E_RNA) where: Base-Base interactions energy: -328.011 where: short stacking energy: -128.129 Base-Backbone interact. energy: -0.517 local terms energy: -116.879966 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -39.073 Dist. restrs. and SS energy: 6.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -595.917963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.917963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.041129 (E_RNA) where: Base-Base interactions energy: -434.778 where: short stacking energy: -166.290 Base-Backbone interact. energy: -0.001 local terms energy: -161.261554 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -592.555431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.555431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.780190 (E_RNA) where: Base-Base interactions energy: -428.639 where: short stacking energy: -164.228 Base-Backbone interact. energy: -0.000 local terms energy: -164.141037 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -52.041 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: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -582.257044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.257044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.485927 (E_RNA) where: Base-Base interactions energy: -423.827 where: short stacking energy: -157.410 Base-Backbone interact. energy: -0.001 local terms energy: -158.658416 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -49.221 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: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -578.402992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.402992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.523472 (E_RNA) where: Base-Base interactions energy: -413.189 where: short stacking energy: -153.080 Base-Backbone interact. energy: -0.001 local terms energy: -165.333502 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -50.077 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: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -575.659886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.659886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.966928 (E_RNA) where: Base-Base interactions energy: -425.694 where: short stacking energy: -158.933 Base-Backbone interact. energy: -0.001 local terms energy: -150.271892 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -50.597 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: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -554.747778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.747778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.984032 (E_RNA) where: Base-Base interactions energy: -414.464 where: short stacking energy: -156.575 Base-Backbone interact. energy: -0.000 local terms energy: -140.519359 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -44.515 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -554.857568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.857568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.076858 (E_RNA) where: Base-Base interactions energy: -409.522 where: short stacking energy: -155.673 Base-Backbone interact. energy: -0.197 local terms energy: -145.356980 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -549.807976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.807976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.986810 (E_RNA) where: Base-Base interactions energy: -414.724 where: short stacking energy: -156.812 Base-Backbone interact. energy: -0.003 local terms energy: -135.259673 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -49.658 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: 9, replica: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -545.627857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.627857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.809018 (E_RNA) where: Base-Base interactions energy: -389.580 where: short stacking energy: -140.066 Base-Backbone interact. energy: -0.001 local terms energy: -156.228366 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -47.282 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: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -431.801802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.801802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.373653 (E_RNA) where: Base-Base interactions energy: -310.922 where: short stacking energy: -116.606 Base-Backbone interact. energy: -0.388 local terms energy: -127.063555 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -34.408 Dist. restrs. and SS energy: 6.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -595.335176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.335176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.436890 (E_RNA) where: Base-Base interactions energy: -429.913 where: short stacking energy: -163.057 Base-Backbone interact. energy: -0.157 local terms energy: -165.366471 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -587.031200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.031200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.215876 (E_RNA) where: Base-Base interactions energy: -432.511 where: short stacking energy: -164.050 Base-Backbone interact. energy: -0.004 local terms energy: -154.701235 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -579.933714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.933714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.081210 (E_RNA) where: Base-Base interactions energy: -427.557 where: short stacking energy: -163.719 Base-Backbone interact. energy: -0.042 local terms energy: -152.482647 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -50.188 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: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -583.321059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.321059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.593109 (E_RNA) where: Base-Base interactions energy: -415.221 where: short stacking energy: -158.526 Base-Backbone interact. energy: -0.006 local terms energy: -168.365916 where: bonds (distance) C4'-P energy: -33.501 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -570.557150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.557150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.704651 (E_RNA) where: Base-Base interactions energy: -419.441 where: short stacking energy: -157.564 Base-Backbone interact. energy: -0.239 local terms energy: -151.533729 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -561.331327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.331327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.595601 (E_RNA) where: Base-Base interactions energy: -413.285 where: short stacking energy: -157.262 Base-Backbone interact. energy: -0.005 local terms energy: -148.306157 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -45.383 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -547.143574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.143574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.627329 (E_RNA) where: Base-Base interactions energy: -403.877 where: short stacking energy: -152.808 Base-Backbone interact. energy: -0.001 local terms energy: -143.748894 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -550.343762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.343762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.122789 (E_RNA) where: Base-Base interactions energy: -403.316 where: short stacking energy: -153.972 Base-Backbone interact. energy: -0.006 local terms energy: -147.800777 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -50.200 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: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -547.553282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.553282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.279416 (E_RNA) where: Base-Base interactions energy: -403.818 where: short stacking energy: -153.340 Base-Backbone interact. energy: -0.001 local terms energy: -144.460110 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -420.861393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.861393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.220908 (E_RNA) where: Base-Base interactions energy: -299.028 where: short stacking energy: -111.781 Base-Backbone interact. energy: -1.177 local terms energy: -127.016667 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -31.160 Dist. restrs. and SS energy: 6.360 (S_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: 376 Temperature: 0.900000 Total energy: -595.231665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.231665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.368544 (E_RNA) where: Base-Base interactions energy: -429.213 where: short stacking energy: -164.221 Base-Backbone interact. energy: -0.005 local terms energy: -166.150931 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -51.743 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -594.203046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.203046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.341709 (E_RNA) where: Base-Base interactions energy: -433.696 where: short stacking energy: -164.610 Base-Backbone interact. energy: -0.001 local terms energy: -161.159475 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -587.096753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.096753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.621456 (E_RNA) where: Base-Base interactions energy: -428.482 where: short stacking energy: -162.769 Base-Backbone interact. energy: -0.005 local terms energy: -159.134735 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -52.380 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -585.135894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.135894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.247141 (E_RNA) where: Base-Base interactions energy: -422.132 where: short stacking energy: -162.740 Base-Backbone interact. energy: -0.006 local terms energy: -163.109292 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -50.941 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: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -564.821930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.821930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.099996 (E_RNA) where: Base-Base interactions energy: -409.106 where: short stacking energy: -156.629 Base-Backbone interact. energy: -0.021 local terms energy: -155.973302 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -570.840693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.840693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.078819 (E_RNA) where: Base-Base interactions energy: -412.766 where: short stacking energy: -161.071 Base-Backbone interact. energy: -0.003 local terms energy: -158.310315 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -557.452361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.452361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.784557 (E_RNA) where: Base-Base interactions energy: -402.798 where: short stacking energy: -157.493 Base-Backbone interact. energy: -0.000 local terms energy: -154.986230 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -49.062 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: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -550.890024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.890024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.771639 (E_RNA) where: Base-Base interactions energy: -401.158 where: short stacking energy: -157.898 Base-Backbone interact. energy: -0.168 local terms energy: -150.445457 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -550.705310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.705310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.609741 (E_RNA) where: Base-Base interactions energy: -404.155 where: short stacking energy: -155.447 Base-Backbone interact. energy: -0.004 local terms energy: -147.450893 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -423.115632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.115632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.520185 (E_RNA) where: Base-Base interactions energy: -303.375 where: short stacking energy: -105.765 Base-Backbone interact. energy: 0.330 local terms energy: -126.475867 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -32.229 Dist. restrs. and SS energy: 6.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -595.065667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.065667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.222788 (E_RNA) where: Base-Base interactions energy: -435.274 where: short stacking energy: -168.686 Base-Backbone interact. energy: -0.001 local terms energy: -159.947961 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -51.122 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: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -581.321321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.321321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.622116 (E_RNA) where: Base-Base interactions energy: -423.680 where: short stacking energy: -161.649 Base-Backbone interact. energy: 0.999 local terms energy: -158.941265 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -51.039 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: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -580.711834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.711834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.905613 (E_RNA) where: Base-Base interactions energy: -425.706 where: short stacking energy: -161.198 Base-Backbone interact. energy: -0.002 local terms energy: -156.703792 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -51.751 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.506 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -573.570663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.570663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.842933 (E_RNA) where: Base-Base interactions energy: -415.005 where: short stacking energy: -154.838 Base-Backbone interact. energy: -0.001 local terms energy: -158.837649 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -46.673 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -574.797533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.797533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.161369 (E_RNA) where: Base-Base interactions energy: -419.454 where: short stacking energy: -161.281 Base-Backbone interact. energy: -0.013 local terms energy: -155.693499 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -553.044839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.044839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.275319 (E_RNA) where: Base-Base interactions energy: -411.456 where: short stacking energy: -156.524 Base-Backbone interact. energy: 0.270 local terms energy: -142.088918 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -47.360 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -559.243006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.243006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.701996 (E_RNA) where: Base-Base interactions energy: -404.233 where: short stacking energy: -153.860 Base-Backbone interact. energy: -0.008 local terms energy: -155.461158 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -553.579991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.579991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.274917 (E_RNA) where: Base-Base interactions energy: -403.407 where: short stacking energy: -149.799 Base-Backbone interact. energy: -0.007 local terms energy: -150.860997 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -541.113312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.113312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.532385 (E_RNA) where: Base-Base interactions energy: -397.585 where: short stacking energy: -151.280 Base-Backbone interact. energy: -0.246 local terms energy: -143.701657 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -48.841 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: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -429.672720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.672720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.233400 (E_RNA) where: Base-Base interactions energy: -312.888 where: short stacking energy: -117.110 Base-Backbone interact. energy: -0.199 local terms energy: -125.179087 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -37.362 Dist. restrs. and SS energy: 8.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -590.818727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.818727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.114439 (E_RNA) where: Base-Base interactions energy: -427.019 where: short stacking energy: -162.048 Base-Backbone interact. energy: -0.001 local terms energy: -164.094093 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -50.182 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: 3 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -587.792741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.792741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.193167 (E_RNA) where: Base-Base interactions energy: -423.480 where: short stacking energy: -163.713 Base-Backbone interact. energy: -0.004 local terms energy: -164.709703 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -47.518 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: 378 Temperature: 1.000000 Total energy: -582.281200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.281200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.443443 (E_RNA) where: Base-Base interactions energy: -424.268 where: short stacking energy: -155.832 Base-Backbone interact. energy: -0.003 local terms energy: -158.172689 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -574.983637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.983637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.033353 (E_RNA) where: Base-Base interactions energy: -424.607 where: short stacking energy: -155.705 Base-Backbone interact. energy: -0.001 local terms energy: -150.424906 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -568.592003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.592003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.813500 (E_RNA) where: Base-Base interactions energy: -413.327 where: short stacking energy: -157.349 Base-Backbone interact. energy: -0.242 local terms energy: -155.244762 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -49.142 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: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -559.140592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.140592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.418720 (E_RNA) where: Base-Base interactions energy: -400.965 where: short stacking energy: -150.618 Base-Backbone interact. energy: -0.004 local terms energy: -158.448989 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -551.636541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.636541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.241353 (E_RNA) where: Base-Base interactions energy: -408.332 where: short stacking energy: -154.700 Base-Backbone interact. energy: -0.017 local terms energy: -143.891513 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -47.191 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: 8, replica: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -544.042681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.042681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.606844 (E_RNA) where: Base-Base interactions energy: -406.208 where: short stacking energy: -156.560 Base-Backbone interact. energy: -0.303 local terms energy: -138.096004 where: bonds (distance) C4'-P energy: -8.862 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -49.089 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: 9, replica: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -552.339739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.339739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.770009 (E_RNA) where: Base-Base interactions energy: -407.084 where: short stacking energy: -150.607 Base-Backbone interact. energy: -0.577 local terms energy: -145.108225 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -427.672833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.672833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.221776 (E_RNA) where: Base-Base interactions energy: -315.179 where: short stacking energy: -119.465 Base-Backbone interact. energy: -0.130 local terms energy: -119.912648 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 7.549 (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: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -593.475701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.475701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.790483 (E_RNA) where: Base-Base interactions energy: -434.683 where: short stacking energy: -166.745 Base-Backbone interact. energy: -0.010 local terms energy: -159.097457 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -593.346703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.346703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.594995 (E_RNA) where: Base-Base interactions energy: -423.275 where: short stacking energy: -161.884 Base-Backbone interact. energy: -0.157 local terms energy: -170.162834 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -33.205 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -591.480198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.480198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.597133 (E_RNA) where: Base-Base interactions energy: -431.105 where: short stacking energy: -163.255 Base-Backbone interact. energy: -0.083 local terms energy: -160.408945 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -573.210130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.210130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.435161 (E_RNA) where: Base-Base interactions energy: -425.130 where: short stacking energy: -165.832 Base-Backbone interact. energy: -0.026 local terms energy: -148.279480 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -570.483731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.483731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.959198 (E_RNA) where: Base-Base interactions energy: -407.174 where: short stacking energy: -158.553 Base-Backbone interact. energy: -0.005 local terms energy: -163.779996 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -558.460422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.460422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.517908 (E_RNA) where: Base-Base interactions energy: -416.683 where: short stacking energy: -154.906 Base-Backbone interact. energy: -0.174 local terms energy: -141.660214 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -552.469728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.469728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.940793 (E_RNA) where: Base-Base interactions energy: -400.787 where: short stacking energy: -147.951 Base-Backbone interact. energy: -0.705 local terms energy: -151.448758 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -549.443108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.443108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.267236 (E_RNA) where: Base-Base interactions energy: -408.890 where: short stacking energy: -152.171 Base-Backbone interact. energy: -0.044 local terms energy: -141.334149 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -46.058 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -549.554517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.554517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.834566 (E_RNA) where: Base-Base interactions energy: -397.237 where: short stacking energy: -153.819 Base-Backbone interact. energy: -0.000 local terms energy: -152.597829 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -47.283 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: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -415.181243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.181243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.487323 (E_RNA) where: Base-Base interactions energy: -294.539 where: short stacking energy: -95.125 Base-Backbone interact. energy: -0.959 local terms energy: -125.989458 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -29.884 Dist. restrs. and SS energy: 6.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -606.585785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.585785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.870004 (E_RNA) where: Base-Base interactions energy: -429.532 where: short stacking energy: -165.943 Base-Backbone interact. energy: -0.001 local terms energy: -177.697917 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -53.523 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -586.589897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.589897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.718937 (E_RNA) where: Base-Base interactions energy: -433.361 where: short stacking energy: -163.595 Base-Backbone interact. energy: -0.001 local terms energy: -153.356289 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -48.973 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: 380 Temperature: 1.000000 Total energy: -578.577797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.577797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.865335 (E_RNA) where: Base-Base interactions energy: -415.889 where: short stacking energy: -152.333 Base-Backbone interact. energy: -0.001 local terms energy: -162.975379 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -584.361975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.361975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.524413 (E_RNA) where: Base-Base interactions energy: -425.268 where: short stacking energy: -160.242 Base-Backbone interact. energy: -0.003 local terms energy: -159.253253 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -579.884474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.884474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.196992 (E_RNA) where: Base-Base interactions energy: -424.333 where: short stacking energy: -163.264 Base-Backbone interact. energy: -0.001 local terms energy: -155.862527 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -563.177879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.177879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.394765 (E_RNA) where: Base-Base interactions energy: -406.359 where: short stacking energy: -155.233 Base-Backbone interact. energy: -0.608 local terms energy: -156.428486 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -561.371669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.371669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.467416 (E_RNA) where: Base-Base interactions energy: -416.929 where: short stacking energy: -161.049 Base-Backbone interact. energy: -0.249 local terms energy: -144.289632 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -50.021 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: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -537.718019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.718019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.278594 (E_RNA) where: Base-Base interactions energy: -404.311 where: short stacking energy: -147.412 Base-Backbone interact. energy: 0.277 local terms energy: -134.245188 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -47.017 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: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -554.691184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.691184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.819278 (E_RNA) where: Base-Base interactions energy: -404.474 where: short stacking energy: -149.799 Base-Backbone interact. energy: -0.001 local terms energy: -150.344309 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -47.687 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: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -430.507703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.507703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.228601 (E_RNA) where: Base-Base interactions energy: -311.994 where: short stacking energy: -117.905 Base-Backbone interact. energy: -0.770 local terms energy: -124.952880 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -32.055 Dist. restrs. and SS energy: 5.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.488 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -596.714839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.714839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.890675 (E_RNA) where: Base-Base interactions energy: -432.075 where: short stacking energy: -162.694 Base-Backbone interact. energy: -0.000 local terms energy: -164.891542 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -592.005125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.005125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.276647 (E_RNA) where: Base-Base interactions energy: -426.569 where: short stacking energy: -161.680 Base-Backbone interact. energy: -0.027 local terms energy: -165.680670 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -51.469 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: 381 Temperature: 1.000000 Total energy: -586.043679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.043679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.236436 (E_RNA) where: Base-Base interactions energy: -419.735 where: short stacking energy: -158.917 Base-Backbone interact. energy: -0.129 local terms energy: -166.371668 where: bonds (distance) C4'-P energy: -31.823 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -577.671289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.671289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.865959 (E_RNA) where: Base-Base interactions energy: -427.098 where: short stacking energy: -159.145 Base-Backbone interact. energy: -0.124 local terms energy: -150.644039 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -570.261736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.261736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.936142 (E_RNA) where: Base-Base interactions energy: -415.100 where: short stacking energy: -157.622 Base-Backbone interact. energy: -0.001 local terms energy: -155.835268 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -574.368128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.368128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.526512 (E_RNA) where: Base-Base interactions energy: -415.698 where: short stacking energy: -162.597 Base-Backbone interact. energy: -0.123 local terms energy: -158.706205 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -51.010 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: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -554.568000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.568000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.722874 (E_RNA) where: Base-Base interactions energy: -403.829 where: short stacking energy: -150.474 Base-Backbone interact. energy: -0.589 local terms energy: -150.304953 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -46.835 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -533.194087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.194087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.699251 (E_RNA) where: Base-Base interactions energy: -398.909 where: short stacking energy: -153.190 Base-Backbone interact. energy: -0.071 local terms energy: -134.720141 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -14.030 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -548.354572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.354572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.666059 (E_RNA) where: Base-Base interactions energy: -399.452 where: short stacking energy: -152.923 Base-Backbone interact. energy: -0.009 local terms energy: -149.204542 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -413.177153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.177153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.187750 (E_RNA) where: Base-Base interactions energy: -289.749 where: short stacking energy: -103.785 Base-Backbone interact. energy: -0.016 local terms energy: -128.422976 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -33.235 Dist. restrs. and SS energy: 5.011 (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: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -599.498064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.498064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.622312 (E_RNA) where: Base-Base interactions energy: -425.243 where: short stacking energy: -162.770 Base-Backbone interact. energy: -0.004 local terms energy: -174.376083 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -34.896 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -592.587913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.587913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.864971 (E_RNA) where: Base-Base interactions energy: -436.795 where: short stacking energy: -166.329 Base-Backbone interact. energy: -0.001 local terms energy: -156.074920 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -578.891921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.891921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.048111 (E_RNA) where: Base-Base interactions energy: -430.274 where: short stacking energy: -165.560 Base-Backbone interact. energy: -0.002 local terms energy: -148.772472 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -49.316 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: 382 Temperature: 1.050000 Total energy: -575.918152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.918152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.165558 (E_RNA) where: Base-Base interactions energy: -415.993 where: short stacking energy: -154.983 Base-Backbone interact. energy: -0.002 local terms energy: -160.170155 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -51.426 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -578.158232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.158232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.588940 (E_RNA) where: Base-Base interactions energy: -415.593 where: short stacking energy: -159.852 Base-Backbone interact. energy: -0.004 local terms energy: -163.073695 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -556.754747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.754747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.095421 (E_RNA) where: Base-Base interactions energy: -406.835 where: short stacking energy: -152.837 Base-Backbone interact. energy: -0.009 local terms energy: -150.251438 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -573.542752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.542752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.646580 (E_RNA) where: Base-Base interactions energy: -424.044 where: short stacking energy: -161.423 Base-Backbone interact. energy: -0.003 local terms energy: -149.599533 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -49.895 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -533.994141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.994141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.217480 (E_RNA) where: Base-Base interactions energy: -397.081 where: short stacking energy: -146.443 Base-Backbone interact. energy: -0.032 local terms energy: -137.104666 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -46.822 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -539.885383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.885383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.606705 (E_RNA) where: Base-Base interactions energy: -399.846 where: short stacking energy: -149.101 Base-Backbone interact. energy: -0.004 local terms energy: -140.756994 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -45.398 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -442.333993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.333993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.669639 (E_RNA) where: Base-Base interactions energy: -321.460 where: short stacking energy: -122.585 Base-Backbone interact. energy: -0.775 local terms energy: -129.435286 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -32.590 Dist. restrs. and SS energy: 9.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -600.851913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.851913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.930440 (E_RNA) where: Base-Base interactions energy: -442.360 where: short stacking energy: -166.652 Base-Backbone interact. energy: -0.001 local terms energy: -158.569458 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -50.793 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: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -598.260949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.260949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.528270 (E_RNA) where: Base-Base interactions energy: -430.218 where: short stacking energy: -165.420 Base-Backbone interact. energy: -0.161 local terms energy: -168.149481 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -51.650 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: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -584.848616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.848616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.988670 (E_RNA) where: Base-Base interactions energy: -426.119 where: short stacking energy: -159.686 Base-Backbone interact. energy: -0.041 local terms energy: -158.828472 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -578.761090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.761090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.253924 (E_RNA) where: Base-Base interactions energy: -416.609 where: short stacking energy: -155.380 Base-Backbone interact. energy: -0.014 local terms energy: -162.631720 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -50.241 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: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -568.328621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.328621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.562277 (E_RNA) where: Base-Base interactions energy: -412.331 where: short stacking energy: -154.175 Base-Backbone interact. energy: -0.042 local terms energy: -156.189597 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -559.606601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.606601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.099071 (E_RNA) where: Base-Base interactions energy: -422.859 where: short stacking energy: -162.961 Base-Backbone interact. energy: -0.001 local terms energy: -137.239302 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -48.091 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: 7, replica: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -569.041137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.041137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.231689 (E_RNA) where: Base-Base interactions energy: -412.764 where: short stacking energy: -159.282 Base-Backbone interact. energy: -0.001 local terms energy: -156.466185 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -50.600 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: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -550.936047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.936047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.295061 (E_RNA) where: Base-Base interactions energy: -411.695 where: short stacking energy: -153.191 Base-Backbone interact. energy: -0.008 local terms energy: -139.592205 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -49.998 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: 9, replica: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -532.748504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.748504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.066366 (E_RNA) where: Base-Base interactions energy: -400.464 where: short stacking energy: -154.458 Base-Backbone interact. energy: -0.032 local terms energy: -133.051012 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -10.131 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -47.027 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -464.108197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.108197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.198416 (E_RNA) where: Base-Base interactions energy: -340.006 where: short stacking energy: -114.624 Base-Backbone interact. energy: 1.628 local terms energy: -128.821231 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -31.414 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -596.111914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.111914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.359678 (E_RNA) where: Base-Base interactions energy: -427.889 where: short stacking energy: -164.576 Base-Backbone interact. energy: -0.003 local terms energy: -168.467955 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -51.823 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -594.561953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.561953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.590354 (E_RNA) where: Base-Base interactions energy: -431.706 where: short stacking energy: -166.038 Base-Backbone interact. energy: -0.003 local terms energy: -162.880798 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -52.007 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: 384 Temperature: 1.000000 Total energy: -592.191124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.191124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.503814 (E_RNA) where: Base-Base interactions energy: -421.970 where: short stacking energy: -166.287 Base-Backbone interact. energy: -0.002 local terms energy: -170.531769 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -51.633 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: 384 Temperature: 1.050000 Total energy: -581.592049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.592049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.763794 (E_RNA) where: Base-Base interactions energy: -424.323 where: short stacking energy: -163.432 Base-Backbone interact. energy: -0.002 local terms energy: -157.438629 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -568.706553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.706553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.609151 (E_RNA) where: Base-Base interactions energy: -406.749 where: short stacking energy: -153.540 Base-Backbone interact. energy: -0.002 local terms energy: -162.857331 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -565.989687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.989687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.260565 (E_RNA) where: Base-Base interactions energy: -422.587 where: short stacking energy: -161.601 Base-Backbone interact. energy: -0.002 local terms energy: -143.671395 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -555.018341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.018341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.369696 (E_RNA) where: Base-Base interactions energy: -405.577 where: short stacking energy: -152.452 Base-Backbone interact. energy: -0.240 local terms energy: -149.552714 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -47.409 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: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -545.396755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.396755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.698349 (E_RNA) where: Base-Base interactions energy: -411.737 where: short stacking energy: -158.018 Base-Backbone interact. energy: -0.002 local terms energy: -133.959902 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -15.224 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -530.348531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.348531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.477938 (E_RNA) where: Base-Base interactions energy: -391.905 where: short stacking energy: -149.304 Base-Backbone interact. energy: -0.046 local terms energy: -138.526949 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -47.997 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: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -453.511286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.511286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.273670 (E_RNA) where: Base-Base interactions energy: -330.914 where: short stacking energy: -125.883 Base-Backbone interact. energy: -0.174 local terms energy: -124.184949 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -34.304 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -595.202823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.202823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.388681 (E_RNA) where: Base-Base interactions energy: -430.594 where: short stacking energy: -163.637 Base-Backbone interact. energy: -0.001 local terms energy: -164.794539 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -593.314673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.314673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.683026 (E_RNA) where: Base-Base interactions energy: -428.869 where: short stacking energy: -168.004 Base-Backbone interact. energy: -0.042 local terms energy: -164.771820 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -586.612986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.612986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.860103 (E_RNA) where: Base-Base interactions energy: -430.227 where: short stacking energy: -160.724 Base-Backbone interact. energy: -0.003 local terms energy: -156.630313 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -49.906 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: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -581.719320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.719320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.824296 (E_RNA) where: Base-Base interactions energy: -419.426 where: short stacking energy: -159.680 Base-Backbone interact. energy: -0.001 local terms energy: -162.397693 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -49.377 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: 385 Temperature: 1.100000 Total energy: -578.820063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.820063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.948717 (E_RNA) where: Base-Base interactions energy: -416.629 where: short stacking energy: -158.203 Base-Backbone interact. energy: -0.000 local terms energy: -162.319049 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -49.859 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: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -571.360986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.360986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.522359 (E_RNA) where: Base-Base interactions energy: -421.378 where: short stacking energy: -160.717 Base-Backbone interact. energy: -0.575 local terms energy: -149.569902 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -47.098 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: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -545.798770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.798770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.252197 (E_RNA) where: Base-Base interactions energy: -399.878 where: short stacking energy: -152.212 Base-Backbone interact. energy: -0.001 local terms energy: -146.372603 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -543.490844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.490844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.019890 (E_RNA) where: Base-Base interactions energy: -403.023 where: short stacking energy: -156.654 Base-Backbone interact. energy: -0.077 local terms energy: -140.920326 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -552.312890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.312890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.773897 (E_RNA) where: Base-Base interactions energy: -415.953 where: short stacking energy: -153.027 Base-Backbone interact. energy: -0.576 local terms energy: -136.245382 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -434.031151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.031151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.944567 (E_RNA) where: Base-Base interactions energy: -302.596 where: short stacking energy: -108.776 Base-Backbone interact. energy: -0.238 local terms energy: -133.111443 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -35.426 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -599.353250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.353250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.495123 (E_RNA) where: Base-Base interactions energy: -432.502 where: short stacking energy: -161.794 Base-Backbone interact. energy: -0.003 local terms energy: -166.990435 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -580.952336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.952336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.141430 (E_RNA) where: Base-Base interactions energy: -422.232 where: short stacking energy: -157.577 Base-Backbone interact. energy: 0.194 local terms energy: -159.103482 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -581.333985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.333985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.562038 (E_RNA) where: Base-Base interactions energy: -427.721 where: short stacking energy: -164.804 Base-Backbone interact. energy: -0.043 local terms energy: -153.798127 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -50.111 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: 10 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -582.388352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.388352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.699978 (E_RNA) where: Base-Base interactions energy: -426.746 where: short stacking energy: -165.346 Base-Backbone interact. energy: -0.003 local terms energy: -155.951342 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -49.425 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: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -574.110603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.110603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.449227 (E_RNA) where: Base-Base interactions energy: -411.701 where: short stacking energy: -157.158 Base-Backbone interact. energy: -0.002 local terms energy: -163.314529 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -568.403884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.403884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.912378 (E_RNA) where: Base-Base interactions energy: -415.050 where: short stacking energy: -152.135 Base-Backbone interact. energy: -0.001 local terms energy: -153.861559 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -50.666 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: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -569.126210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.126210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.465120 (E_RNA) where: Base-Base interactions energy: -412.097 where: short stacking energy: -150.778 Base-Backbone interact. energy: -0.001 local terms energy: -157.367594 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -48.937 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: 8, replica: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -543.989901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.989901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.592213 (E_RNA) where: Base-Base interactions energy: -398.390 where: short stacking energy: -151.433 Base-Backbone interact. energy: -0.079 local terms energy: -146.122597 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -49.093 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: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -542.961233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.961233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.125093 (E_RNA) where: Base-Base interactions energy: -401.491 where: short stacking energy: -150.708 Base-Backbone interact. energy: -0.003 local terms energy: -141.630323 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -437.976134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.976134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.593248 (E_RNA) where: Base-Base interactions energy: -326.742 where: short stacking energy: -120.908 Base-Backbone interact. energy: 0.208 local terms energy: -116.059618 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -35.032 Dist. restrs. and SS energy: 4.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -590.575663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.575663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.787521 (E_RNA) where: Base-Base interactions energy: -432.101 where: short stacking energy: -161.427 Base-Backbone interact. energy: -0.042 local terms energy: -158.644804 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -49.702 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: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -597.954382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.954382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.169825 (E_RNA) where: Base-Base interactions energy: -428.420 where: short stacking energy: -162.907 Base-Backbone interact. energy: -0.046 local terms energy: -169.704338 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -575.907185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.907185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.243955 (E_RNA) where: Base-Base interactions energy: -422.376 where: short stacking energy: -156.467 Base-Backbone interact. energy: -0.041 local terms energy: -153.826675 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -47.485 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -577.240714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.240714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.358058 (E_RNA) where: Base-Base interactions energy: -423.012 where: short stacking energy: -163.694 Base-Backbone interact. energy: -0.001 local terms energy: -155.243874 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -51.742 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -568.831847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.831847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.212091 (E_RNA) where: Base-Base interactions energy: -411.334 where: short stacking energy: -157.359 Base-Backbone interact. energy: -0.001 local terms energy: -158.902649 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -548.382073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.382073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.592782 (E_RNA) where: Base-Base interactions energy: -415.657 where: short stacking energy: -161.318 Base-Backbone interact. energy: -0.004 local terms energy: -132.932001 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -45.132 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: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -553.943360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.943360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.202590 (E_RNA) where: Base-Base interactions energy: -408.427 where: short stacking energy: -153.262 Base-Backbone interact. energy: -0.002 local terms energy: -145.773453 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -554.128098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.128098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.262287 (E_RNA) where: Base-Base interactions energy: -402.859 where: short stacking energy: -151.379 Base-Backbone interact. energy: -0.004 local terms energy: -151.399522 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -48.744 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: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -542.872649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.872649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.476513 (E_RNA) where: Base-Base interactions energy: -408.479 where: short stacking energy: -156.182 Base-Backbone interact. energy: -0.001 local terms energy: -134.996731 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -47.080 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: 10, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -413.391610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.391610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.853899 (E_RNA) where: Base-Base interactions energy: -303.508 where: short stacking energy: -102.725 Base-Backbone interact. energy: 1.028 local terms energy: -117.374230 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -27.744 Dist. restrs. and SS energy: 6.462 (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: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -595.742150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.742150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.019929 (E_RNA) where: Base-Base interactions energy: -434.760 where: short stacking energy: -164.542 Base-Backbone interact. energy: -0.003 local terms energy: -161.256232 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -51.747 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: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -594.731386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.731386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.871112 (E_RNA) where: Base-Base interactions energy: -441.254 where: short stacking energy: -167.816 Base-Backbone interact. energy: -0.001 local terms energy: -153.616582 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -584.530815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.530815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.642482 (E_RNA) where: Base-Base interactions energy: -427.235 where: short stacking energy: -165.507 Base-Backbone interact. energy: -0.001 local terms energy: -157.406759 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -583.183677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.183677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.330510 (E_RNA) where: Base-Base interactions energy: -431.018 where: short stacking energy: -160.814 Base-Backbone interact. energy: -0.001 local terms energy: -152.311095 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -569.290052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.290052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.499417 (E_RNA) where: Base-Base interactions energy: -420.398 where: short stacking energy: -159.902 Base-Backbone interact. energy: -0.002 local terms energy: -149.933446 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -557.200271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.200271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.683553 (E_RNA) where: Base-Base interactions energy: -410.157 where: short stacking energy: -153.888 Base-Backbone interact. energy: -0.591 local terms energy: -146.989497 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -556.308647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.308647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.562237 (E_RNA) where: Base-Base interactions energy: -411.887 where: short stacking energy: -155.271 Base-Backbone interact. energy: -0.001 local terms energy: -144.673918 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -557.377820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.377820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.819534 (E_RNA) where: Base-Base interactions energy: -422.326 where: short stacking energy: -164.093 Base-Backbone interact. energy: -0.001 local terms energy: -135.492406 where: bonds (distance) C4'-P energy: -12.887 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -49.997 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: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -535.708587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.708587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.095945 (E_RNA) where: Base-Base interactions energy: -400.096 where: short stacking energy: -149.131 Base-Backbone interact. energy: -0.001 local terms energy: -135.998304 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -432.580580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.580580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.820563 (E_RNA) where: Base-Base interactions energy: -324.101 where: short stacking energy: -120.306 Base-Backbone interact. energy: 1.278 local terms energy: -111.997827 where: bonds (distance) C4'-P energy: -11.289 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -39.185 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -595.015835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.015835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.106257 (E_RNA) where: Base-Base interactions energy: -429.570 where: short stacking energy: -160.219 Base-Backbone interact. energy: -0.486 local terms energy: -165.050157 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -584.962855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.962855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.307885 (E_RNA) where: Base-Base interactions energy: -426.882 where: short stacking energy: -163.886 Base-Backbone interact. energy: -0.124 local terms energy: -158.301785 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -49.364 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: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -575.625420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.625420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.828386 (E_RNA) where: Base-Base interactions energy: -424.024 where: short stacking energy: -158.206 Base-Backbone interact. energy: -0.001 local terms energy: -151.803919 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -578.936537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.936537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.355806 (E_RNA) where: Base-Base interactions energy: -418.662 where: short stacking energy: -156.523 Base-Backbone interact. energy: -0.240 local terms energy: -160.538020 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -576.747104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.747104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.385210 (E_RNA) where: Base-Base interactions energy: -421.959 where: short stacking energy: -160.952 Base-Backbone interact. energy: -0.001 local terms energy: -155.560772 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -558.593757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.593757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.923035 (E_RNA) where: Base-Base interactions energy: -402.954 where: short stacking energy: -150.394 Base-Backbone interact. energy: -0.001 local terms energy: -155.967661 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -559.533893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.533893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.629945 (E_RNA) where: Base-Base interactions energy: -410.750 where: short stacking energy: -154.407 Base-Backbone interact. energy: -0.057 local terms energy: -148.823304 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -50.594 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: 8, replica: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -555.165672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.165672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.089467 (E_RNA) where: Base-Base interactions energy: -401.403 where: short stacking energy: -156.111 Base-Backbone interact. energy: -0.001 local terms energy: -154.685188 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -545.899856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.899856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.556665 (E_RNA) where: Base-Base interactions energy: -399.833 where: short stacking energy: -154.092 Base-Backbone interact. energy: -0.012 local terms energy: -146.712075 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -424.994877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.994877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.792450 (E_RNA) where: Base-Base interactions energy: -301.248 where: short stacking energy: -109.464 Base-Backbone interact. energy: -0.214 local terms energy: -128.330084 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -33.267 Dist. restrs. and SS energy: 4.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -593.516295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.516295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.773443 (E_RNA) where: Base-Base interactions energy: -425.556 where: short stacking energy: -161.379 Base-Backbone interact. energy: -0.239 local terms energy: -167.978544 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -589.386973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.386973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.936257 (E_RNA) where: Base-Base interactions energy: -422.055 where: short stacking energy: -160.759 Base-Backbone interact. energy: 0.111 local terms energy: -167.992127 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -51.542 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: 3, replica: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -590.460735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.460735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.786788 (E_RNA) where: Base-Base interactions energy: -427.352 where: short stacking energy: -164.878 Base-Backbone interact. energy: -0.042 local terms energy: -163.392307 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -47.668 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: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -586.018455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.018455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.234622 (E_RNA) where: Base-Base interactions energy: -427.148 where: short stacking energy: -165.435 Base-Backbone interact. energy: -0.000 local terms energy: -159.086501 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -51.039 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: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -568.644668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.644668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.949227 (E_RNA) where: Base-Base interactions energy: -412.920 where: short stacking energy: -155.671 Base-Backbone interact. energy: -0.004 local terms energy: -156.025896 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -554.604896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.604896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.148722 (E_RNA) where: Base-Base interactions energy: -404.560 where: short stacking energy: -154.896 Base-Backbone interact. energy: -0.003 local terms energy: -150.584808 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -561.715890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.715890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.369640 (E_RNA) where: Base-Base interactions energy: -419.248 where: short stacking energy: -160.975 Base-Backbone interact. energy: -0.168 local terms energy: -142.953395 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -48.953 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: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -541.715857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.715857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.298439 (E_RNA) where: Base-Base interactions energy: -402.383 where: short stacking energy: -150.336 Base-Backbone interact. energy: -0.291 local terms energy: -139.624592 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -549.757519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.757519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.072191 (E_RNA) where: Base-Base interactions energy: -415.592 where: short stacking energy: -152.585 Base-Backbone interact. energy: -0.001 local terms energy: -134.478928 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -438.068171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.068171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.870496 (E_RNA) where: Base-Base interactions energy: -315.275 where: short stacking energy: -115.208 Base-Backbone interact. energy: 1.320 local terms energy: -129.646296 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -31.831 Dist. restrs. and SS energy: 3.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.730 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -596.537261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.537261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.676060 (E_RNA) where: Base-Base interactions energy: -433.574 where: short stacking energy: -159.231 Base-Backbone interact. energy: -0.001 local terms energy: -164.406042 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.305 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -591.605633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.605633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.740738 (E_RNA) where: Base-Base interactions energy: -433.123 where: short stacking energy: -165.636 Base-Backbone interact. energy: -0.002 local terms energy: -158.615888 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -596.794714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.794714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.908515 (E_RNA) where: Base-Base interactions energy: -435.629 where: short stacking energy: -164.599 Base-Backbone interact. energy: -0.001 local terms energy: -161.278439 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -49.209 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: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -572.338804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.338804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.485864 (E_RNA) where: Base-Base interactions energy: -415.699 where: short stacking energy: -161.211 Base-Backbone interact. energy: -0.005 local terms energy: -156.782443 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -572.639981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.639981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.723524 (E_RNA) where: Base-Base interactions energy: -421.914 where: short stacking energy: -153.877 Base-Backbone interact. energy: -0.004 local terms energy: -150.805328 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -569.036695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.036695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.603910 (E_RNA) where: Base-Base interactions energy: -419.966 where: short stacking energy: -161.314 Base-Backbone interact. energy: -0.001 local terms energy: -149.636743 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -554.305302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.305302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.827774 (E_RNA) where: Base-Base interactions energy: -403.500 where: short stacking energy: -153.342 Base-Backbone interact. energy: -0.041 local terms energy: -151.286004 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -549.170667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.170667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.597237 (E_RNA) where: Base-Base interactions energy: -402.221 where: short stacking energy: -154.915 Base-Backbone interact. energy: -0.043 local terms energy: -147.333766 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -48.447 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: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -538.597858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.597858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.781427 (E_RNA) where: Base-Base interactions energy: -411.743 where: short stacking energy: -157.796 Base-Backbone interact. energy: -0.002 local terms energy: -127.036226 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -48.650 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: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -425.925481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.925481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.036088 (E_RNA) where: Base-Base interactions energy: -318.752 where: short stacking energy: -114.893 Base-Backbone interact. energy: 0.608 local terms energy: -110.979131 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -33.654 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -596.812100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.812100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.904421 (E_RNA) where: Base-Base interactions energy: -437.776 where: short stacking energy: -170.109 Base-Backbone interact. energy: -0.000 local terms energy: -159.127571 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -49.882 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: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -588.190093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.190093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.371226 (E_RNA) where: Base-Base interactions energy: -425.011 where: short stacking energy: -162.541 Base-Backbone interact. energy: -0.001 local terms energy: -163.359705 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -50.445 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: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -577.960433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.960433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.190542 (E_RNA) where: Base-Base interactions energy: -424.632 where: short stacking energy: -162.255 Base-Backbone interact. energy: -0.001 local terms energy: -153.557499 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -579.245267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.245267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.653575 (E_RNA) where: Base-Base interactions energy: -421.366 where: short stacking energy: -161.802 Base-Backbone interact. energy: -0.240 local terms energy: -158.047289 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -573.313938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.313938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.457826 (E_RNA) where: Base-Base interactions energy: -420.248 where: short stacking energy: -161.008 Base-Backbone interact. energy: -0.001 local terms energy: -153.208214 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -571.146184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.146184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.345893 (E_RNA) where: Base-Base interactions energy: -418.480 where: short stacking energy: -158.193 Base-Backbone interact. energy: -0.019 local terms energy: -152.846531 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -560.028249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.028249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.419734 (E_RNA) where: Base-Base interactions energy: -413.040 where: short stacking energy: -157.774 Base-Backbone interact. energy: -0.004 local terms energy: -147.375330 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -558.386672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.386672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.746856 (E_RNA) where: Base-Base interactions energy: -412.145 where: short stacking energy: -152.557 Base-Backbone interact. energy: -0.003 local terms energy: -146.598032 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -51.342 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: 9, replica: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -532.590481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.590481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.079514 (E_RNA) where: Base-Base interactions energy: -395.453 where: short stacking energy: -148.353 Base-Backbone interact. energy: -0.003 local terms energy: -139.241763 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.618 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -406.067626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.067626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.827619 (E_RNA) where: Base-Base interactions energy: -298.156 where: short stacking energy: -107.666 Base-Backbone interact. energy: 0.278 local terms energy: -116.949214 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -26.904 Dist. restrs. and SS energy: 8.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -597.431294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.431294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.600379 (E_RNA) where: Base-Base interactions energy: -433.679 where: short stacking energy: -169.314 Base-Backbone interact. energy: -0.000 local terms energy: -163.920901 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -585.471876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.471876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.586188 (E_RNA) where: Base-Base interactions energy: -431.113 where: short stacking energy: -166.165 Base-Backbone interact. energy: -0.004 local terms energy: -154.468889 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -590.632996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.632996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.747884 (E_RNA) where: Base-Base interactions energy: -434.134 where: short stacking energy: -166.660 Base-Backbone interact. energy: -0.020 local terms energy: -156.594434 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -577.358015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.358015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.607704 (E_RNA) where: Base-Base interactions energy: -423.509 where: short stacking energy: -161.983 Base-Backbone interact. energy: -0.001 local terms energy: -154.097341 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -51.522 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: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -565.368705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.368705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.151006 (E_RNA) where: Base-Base interactions energy: -412.916 where: short stacking energy: -158.552 Base-Backbone interact. energy: -0.004 local terms energy: -153.231117 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -51.685 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -564.852755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.852755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.306063 (E_RNA) where: Base-Base interactions energy: -411.341 where: short stacking energy: -157.194 Base-Backbone interact. energy: -0.001 local terms energy: -154.215233 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -560.921290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.921290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.234271 (E_RNA) where: Base-Base interactions energy: -411.012 where: short stacking energy: -161.955 Base-Backbone interact. energy: -0.004 local terms energy: -150.218379 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -555.783888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.783888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.152431 (E_RNA) where: Base-Base interactions energy: -403.099 where: short stacking energy: -150.188 Base-Backbone interact. energy: -0.002 local terms energy: -154.167959 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -545.764250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.764250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.055195 (E_RNA) where: Base-Base interactions energy: -405.414 where: short stacking energy: -150.809 Base-Backbone interact. energy: -0.002 local terms energy: -140.638539 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -47.569 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: 10, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -387.033625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.033625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.567070 (E_RNA) where: Base-Base interactions energy: -276.963 where: short stacking energy: -100.777 Base-Backbone interact. energy: -0.033 local terms energy: -114.108873 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -29.723 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -598.716537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.716537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.021348 (E_RNA) where: Base-Base interactions energy: -435.253 where: short stacking energy: -169.841 Base-Backbone interact. energy: -0.000 local terms energy: -163.767664 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -52.097 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -579.025385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.025385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.229512 (E_RNA) where: Base-Base interactions energy: -421.990 where: short stacking energy: -161.302 Base-Backbone interact. energy: -0.001 local terms energy: -158.184306 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -586.052527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.052527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.525674 (E_RNA) where: Base-Base interactions energy: -425.081 where: short stacking energy: -163.435 Base-Backbone interact. energy: -0.005 local terms energy: -161.439728 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -51.386 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: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -576.305227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.305227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.698991 (E_RNA) where: Base-Base interactions energy: -421.709 where: short stacking energy: -157.684 Base-Backbone interact. energy: -0.001 local terms energy: -154.989431 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -570.945987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.945987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.104802 (E_RNA) where: Base-Base interactions energy: -415.668 where: short stacking energy: -158.513 Base-Backbone interact. energy: -0.002 local terms energy: -155.880443 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -553.217094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.217094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.405158 (E_RNA) where: Base-Base interactions energy: -404.858 where: short stacking energy: -156.234 Base-Backbone interact. energy: -0.002 local terms energy: -148.544388 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -555.436521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.436521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.780792 (E_RNA) where: Base-Base interactions energy: -410.628 where: short stacking energy: -154.505 Base-Backbone interact. energy: -0.003 local terms energy: -145.149490 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -537.303604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.303604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.806095 (E_RNA) where: Base-Base interactions energy: -398.149 where: short stacking energy: -151.788 Base-Backbone interact. energy: -0.545 local terms energy: -139.124086 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -543.066254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.066254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.342158 (E_RNA) where: Base-Base interactions energy: -393.401 where: short stacking energy: -142.356 Base-Backbone interact. energy: -0.005 local terms energy: -149.936474 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -399.722211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.722211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.931139 (E_RNA) where: Base-Base interactions energy: -293.781 where: short stacking energy: -101.474 Base-Backbone interact. energy: -0.232 local terms energy: -109.917621 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -29.253 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: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -600.526451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.526451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.625414 (E_RNA) where: Base-Base interactions energy: -432.513 where: short stacking energy: -166.650 Base-Backbone interact. energy: -0.000 local terms energy: -168.112321 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -51.292 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: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -594.679643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.679643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.017232 (E_RNA) where: Base-Base interactions energy: -425.542 where: short stacking energy: -160.890 Base-Backbone interact. energy: -0.002 local terms energy: -169.472863 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -52.093 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: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -581.591869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.591869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.979609 (E_RNA) where: Base-Base interactions energy: -419.392 where: short stacking energy: -163.107 Base-Backbone interact. energy: -0.005 local terms energy: -162.582762 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -580.273106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.273106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.435411 (E_RNA) where: Base-Base interactions energy: -427.906 where: short stacking energy: -160.453 Base-Backbone interact. energy: -0.000 local terms energy: -152.528958 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -573.667910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.667910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.075746 (E_RNA) where: Base-Base interactions energy: -411.338 where: short stacking energy: -152.549 Base-Backbone interact. energy: -0.617 local terms energy: -162.121314 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -557.256210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.256210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.535035 (E_RNA) where: Base-Base interactions energy: -401.072 where: short stacking energy: -157.221 Base-Backbone interact. energy: -0.360 local terms energy: -156.102399 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -48.932 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: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -558.904504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.904504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.305621 (E_RNA) where: Base-Base interactions energy: -408.457 where: short stacking energy: -147.807 Base-Backbone interact. energy: -0.002 local terms energy: -150.846896 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -550.344197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.344197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.530879 (E_RNA) where: Base-Base interactions energy: -411.493 where: short stacking energy: -156.304 Base-Backbone interact. energy: -0.002 local terms energy: -139.036407 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -48.717 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: 9, replica: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -531.923361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.923361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.257426 (E_RNA) where: Base-Base interactions energy: -398.287 where: short stacking energy: -148.081 Base-Backbone interact. energy: -0.045 local terms energy: -134.147287 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.334 (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: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -426.367443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.367443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.613217 (E_RNA) where: Base-Base interactions energy: -313.261 where: short stacking energy: -122.483 Base-Backbone interact. energy: 0.407 local terms energy: -117.759839 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -33.815 Dist. restrs. and SS energy: 4.246 (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: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -606.873844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.873844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.044156 (E_RNA) where: Base-Base interactions energy: -440.307 where: short stacking energy: -172.955 Base-Backbone interact. energy: -0.000 local terms energy: -166.736689 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -592.221361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.221361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.356825 (E_RNA) where: Base-Base interactions energy: -430.572 where: short stacking energy: -166.594 Base-Backbone interact. energy: -0.089 local terms energy: -161.695664 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -587.305985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.305985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.721677 (E_RNA) where: Base-Base interactions energy: -431.106 where: short stacking energy: -168.937 Base-Backbone interact. energy: -0.001 local terms energy: -157.027245 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -577.383476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.383476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.584226 (E_RNA) where: Base-Base interactions energy: -424.870 where: short stacking energy: -161.742 Base-Backbone interact. energy: -0.004 local terms energy: -152.710259 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -578.028869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.028869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.433701 (E_RNA) where: Base-Base interactions energy: -427.021 where: short stacking energy: -159.527 Base-Backbone interact. energy: -0.002 local terms energy: -151.410849 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -50.525 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: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -560.249958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.249958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.525282 (E_RNA) where: Base-Base interactions energy: -412.878 where: short stacking energy: -162.117 Base-Backbone interact. energy: -0.001 local terms energy: -147.646862 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -49.102 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: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -550.581283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.581283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.969401 (E_RNA) where: Base-Base interactions energy: -415.320 where: short stacking energy: -161.971 Base-Backbone interact. energy: -0.005 local terms energy: -135.644534 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -47.651 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: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -530.799134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.799134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.483095 (E_RNA) where: Base-Base interactions energy: -395.165 where: short stacking energy: -145.003 Base-Backbone interact. energy: -0.002 local terms energy: -136.315461 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -48.022 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: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -538.254627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.254627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.886636 (E_RNA) where: Base-Base interactions energy: -395.526 where: short stacking energy: -148.393 Base-Backbone interact. energy: -0.005 local terms energy: -143.355554 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -45.097 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -402.761799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.761799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.487714 (E_RNA) where: Base-Base interactions energy: -281.825 where: short stacking energy: -107.569 Base-Backbone interact. energy: -0.096 local terms energy: -127.566717 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: 6.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -597.593788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.593788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.893976 (E_RNA) where: Base-Base interactions energy: -429.873 where: short stacking energy: -163.164 Base-Backbone interact. energy: -0.001 local terms energy: -168.019990 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -53.181 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: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -593.957039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.957039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.370267 (E_RNA) where: Base-Base interactions energy: -427.716 where: short stacking energy: -159.669 Base-Backbone interact. energy: -0.002 local terms energy: -166.652957 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -582.811664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.811664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.949160 (E_RNA) where: Base-Base interactions energy: -424.684 where: short stacking energy: -162.383 Base-Backbone interact. energy: -0.007 local terms energy: -158.258148 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -50.856 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: 4, replica: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -584.680200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.680200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.003530 (E_RNA) where: Base-Base interactions energy: -431.984 where: short stacking energy: -170.187 Base-Backbone interact. energy: -0.002 local terms energy: -153.368423 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -559.901149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.901149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.493399 (E_RNA) where: Base-Base interactions energy: -402.537 where: short stacking energy: -150.125 Base-Backbone interact. energy: -0.487 local terms energy: -157.469470 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -49.103 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: 6, replica: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -584.920375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.920375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.988298 (E_RNA) where: Base-Base interactions energy: -422.702 where: short stacking energy: -161.038 Base-Backbone interact. energy: -0.002 local terms energy: -162.284640 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -549.917560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.917560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.598019 (E_RNA) where: Base-Base interactions energy: -405.658 where: short stacking energy: -155.649 Base-Backbone interact. energy: -0.041 local terms energy: -144.898607 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -46.586 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -527.950889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.950889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.256458 (E_RNA) where: Base-Base interactions energy: -397.359 where: short stacking energy: -148.061 Base-Backbone interact. energy: -0.075 local terms energy: -130.822760 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -537.483767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.483767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.102063 (E_RNA) where: Base-Base interactions energy: -399.148 where: short stacking energy: -152.751 Base-Backbone interact. energy: -0.001 local terms energy: -138.953015 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -417.272196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.272196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.405412 (E_RNA) where: Base-Base interactions energy: -304.764 where: short stacking energy: -117.331 Base-Backbone interact. energy: 5.710 local terms energy: -124.350949 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -29.813 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: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -597.165998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.165998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.233036 (E_RNA) where: Base-Base interactions energy: -433.668 where: short stacking energy: -165.406 Base-Backbone interact. energy: -0.001 local terms energy: -163.564294 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -601.428670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.428670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.740339 (E_RNA) where: Base-Base interactions energy: -433.457 where: short stacking energy: -165.223 Base-Backbone interact. energy: -0.003 local terms energy: -168.331459 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -52.625 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -573.798378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.798378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.150076 (E_RNA) where: Base-Base interactions energy: -423.967 where: short stacking energy: -162.357 Base-Backbone interact. energy: -0.002 local terms energy: -151.590028 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.409 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -568.315820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.315820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.540545 (E_RNA) where: Base-Base interactions energy: -422.310 where: short stacking energy: -154.973 Base-Backbone interact. energy: -0.002 local terms energy: -146.613564 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -578.395962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.395962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.684132 (E_RNA) where: Base-Base interactions energy: -422.034 where: short stacking energy: -160.101 Base-Backbone interact. energy: -0.157 local terms energy: -156.492990 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -560.340391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.340391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.627503 (E_RNA) where: Base-Base interactions energy: -407.750 where: short stacking energy: -152.886 Base-Backbone interact. energy: 0.243 local terms energy: -153.120092 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -48.385 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: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -554.396752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.396752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.770172 (E_RNA) where: Base-Base interactions energy: -415.728 where: short stacking energy: -152.404 Base-Backbone interact. energy: -0.002 local terms energy: -139.039832 where: bonds (distance) C4'-P energy: -12.539 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -554.733754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.733754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.334566 (E_RNA) where: Base-Base interactions energy: -406.641 where: short stacking energy: -153.715 Base-Backbone interact. energy: -0.010 local terms energy: -148.683913 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -538.990827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.990827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.357533 (E_RNA) where: Base-Base interactions energy: -395.624 where: short stacking energy: -146.739 Base-Backbone interact. energy: -0.041 local terms energy: -143.691821 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -406.367229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.367229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.429381 (E_RNA) where: Base-Base interactions energy: -300.213 where: short stacking energy: -119.407 Base-Backbone interact. energy: -0.193 local terms energy: -116.023939 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -31.652 Dist. restrs. and SS energy: 10.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -596.161894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.161894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.590870 (E_RNA) where: Base-Base interactions energy: -427.955 where: short stacking energy: -159.771 Base-Backbone interact. energy: -0.000 local terms energy: -168.635624 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -49.936 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: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -600.319090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.319090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.613201 (E_RNA) where: Base-Base interactions energy: -433.403 where: short stacking energy: -167.242 Base-Backbone interact. energy: -0.001 local terms energy: -167.209252 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -53.127 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -582.971701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.971701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.179470 (E_RNA) where: Base-Base interactions energy: -427.468 where: short stacking energy: -163.278 Base-Backbone interact. energy: -0.001 local terms energy: -155.940308 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -567.004928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.004928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.312855 (E_RNA) where: Base-Base interactions energy: -419.628 where: short stacking energy: -159.710 Base-Backbone interact. energy: 0.152 local terms energy: -148.490735 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -578.393564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.393564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.679336 (E_RNA) where: Base-Base interactions energy: -415.685 where: short stacking energy: -157.967 Base-Backbone interact. energy: -0.005 local terms energy: -162.989260 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -574.471567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.471567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.769023 (E_RNA) where: Base-Base interactions energy: -419.587 where: short stacking energy: -161.063 Base-Backbone interact. energy: -0.001 local terms energy: -155.181017 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -567.682777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.682777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.913634 (E_RNA) where: Base-Base interactions energy: -415.699 where: short stacking energy: -159.435 Base-Backbone interact. energy: -0.002 local terms energy: -152.212583 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -551.887998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.887998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.271298 (E_RNA) where: Base-Base interactions energy: -401.617 where: short stacking energy: -155.947 Base-Backbone interact. energy: -0.003 local terms energy: -150.651903 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -554.221453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.221453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.354117 (E_RNA) where: Base-Base interactions energy: -406.938 where: short stacking energy: -148.876 Base-Backbone interact. energy: -0.000 local terms energy: -147.415986 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -48.727 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: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -470.454410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.454410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.664892 (E_RNA) where: Base-Base interactions energy: -341.303 where: short stacking energy: -128.505 Base-Backbone interact. energy: -0.789 local terms energy: -132.572561 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -37.170 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: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -605.410029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.410029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.557592 (E_RNA) where: Base-Base interactions energy: -436.972 where: short stacking energy: -168.253 Base-Backbone interact. energy: -0.002 local terms energy: -168.584175 where: bonds (distance) C4'-P energy: -33.401 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -52.243 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: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -587.625392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.625392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.976427 (E_RNA) where: Base-Base interactions energy: -420.237 where: short stacking energy: -162.626 Base-Backbone interact. energy: -0.000 local terms energy: -167.738654 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -51.530 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: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -579.843293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.843293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.171743 (E_RNA) where: Base-Base interactions energy: -423.032 where: short stacking energy: -163.488 Base-Backbone interact. energy: -0.006 local terms energy: -158.183500 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -52.315 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -569.700155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.700155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.099086 (E_RNA) where: Base-Base interactions energy: -421.589 where: short stacking energy: -159.604 Base-Backbone interact. energy: -0.003 local terms energy: -148.631960 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -569.854073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.854073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.181563 (E_RNA) where: Base-Base interactions energy: -419.011 where: short stacking energy: -158.604 Base-Backbone interact. energy: -0.000 local terms energy: -151.170033 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -46.555 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: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -577.259000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.259000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.409573 (E_RNA) where: Base-Base interactions energy: -416.776 where: short stacking energy: -162.284 Base-Backbone interact. energy: -0.013 local terms energy: -160.620722 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -551.466226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.466226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.815392 (E_RNA) where: Base-Base interactions energy: -417.502 where: short stacking energy: -156.866 Base-Backbone interact. energy: -0.003 local terms energy: -134.309954 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -563.255828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.255828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.488267 (E_RNA) where: Base-Base interactions energy: -411.179 where: short stacking energy: -154.299 Base-Backbone interact. energy: -0.198 local terms energy: -152.112141 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -50.245 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: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -540.334087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.334087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.509856 (E_RNA) where: Base-Base interactions energy: -394.603 where: short stacking energy: -141.572 Base-Backbone interact. energy: -0.019 local terms energy: -145.887983 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -47.726 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: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -443.105950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.105950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.700694 (E_RNA) where: Base-Base interactions energy: -349.643 where: short stacking energy: -120.238 Base-Backbone interact. energy: -0.307 local terms energy: -95.750716 where: bonds (distance) C4'-P energy: -11.953 bonds (distance) P-C4' energy: -13.058 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -30.157 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -603.220252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.220252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.305268 (E_RNA) where: Base-Base interactions energy: -435.507 where: short stacking energy: -166.757 Base-Backbone interact. energy: -0.001 local terms energy: -167.797761 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -590.506327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.506327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.812548 (E_RNA) where: Base-Base interactions energy: -428.403 where: short stacking energy: -162.631 Base-Backbone interact. energy: -0.001 local terms energy: -162.983173 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -585.541181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.541181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.424604 (E_RNA) where: Base-Base interactions energy: -421.698 where: short stacking energy: -164.102 Base-Backbone interact. energy: -0.123 local terms energy: -164.603288 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -51.286 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: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -560.230108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.230108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.430589 (E_RNA) where: Base-Base interactions energy: -405.893 where: short stacking energy: -152.576 Base-Backbone interact. energy: 0.120 local terms energy: -154.849248 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -569.154540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.154540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.785728 (E_RNA) where: Base-Base interactions energy: -412.156 where: short stacking energy: -157.395 Base-Backbone interact. energy: -0.001 local terms energy: -157.628516 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -566.741390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.741390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.067938 (E_RNA) where: Base-Base interactions energy: -413.760 where: short stacking energy: -160.903 Base-Backbone interact. energy: -0.001 local terms energy: -153.306852 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -560.798017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.798017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.958047 (E_RNA) where: Base-Base interactions energy: -411.741 where: short stacking energy: -155.363 Base-Backbone interact. energy: -0.216 local terms energy: -149.001150 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -47.006 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: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -538.957610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.957610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.316049 (E_RNA) where: Base-Base interactions energy: -399.288 where: short stacking energy: -150.583 Base-Backbone interact. energy: -0.014 local terms energy: -140.014490 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -45.200 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -546.265810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.265810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.471182 (E_RNA) where: Base-Base interactions energy: -411.416 where: short stacking energy: -154.179 Base-Backbone interact. energy: -0.048 local terms energy: -135.007594 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -47.304 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: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -477.486775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.486775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.306011 (E_RNA) where: Base-Base interactions energy: -360.257 where: short stacking energy: -124.937 Base-Backbone interact. energy: 0.229 local terms energy: -118.278235 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -35.430 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -595.315008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.315008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.486754 (E_RNA) where: Base-Base interactions energy: -429.542 where: short stacking energy: -162.213 Base-Backbone interact. energy: -0.001 local terms energy: -165.944315 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -592.737024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.737024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.021241 (E_RNA) where: Base-Base interactions energy: -424.844 where: short stacking energy: -161.853 Base-Backbone interact. energy: -0.001 local terms energy: -168.176952 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -50.281 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: 402 Temperature: 1.000000 Total energy: -574.654718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.654718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.697207 (E_RNA) where: Base-Base interactions energy: -422.056 where: short stacking energy: -158.698 Base-Backbone interact. energy: -0.005 local terms energy: -152.636047 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -48.268 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: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -584.495501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.495501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.644158 (E_RNA) where: Base-Base interactions energy: -437.150 where: short stacking energy: -167.723 Base-Backbone interact. energy: -0.002 local terms energy: -147.492611 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -574.711160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.711160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.908947 (E_RNA) where: Base-Base interactions energy: -410.573 where: short stacking energy: -150.836 Base-Backbone interact. energy: 1.650 local terms energy: -165.985150 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -573.020038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.020038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.214265 (E_RNA) where: Base-Base interactions energy: -423.318 where: short stacking energy: -159.318 Base-Backbone interact. energy: -0.000 local terms energy: -149.896303 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -550.383925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.383925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.486852 (E_RNA) where: Base-Base interactions energy: -394.400 where: short stacking energy: -147.974 Base-Backbone interact. energy: -0.008 local terms energy: -156.078564 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -49.174 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: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -551.393181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.393181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.699821 (E_RNA) where: Base-Base interactions energy: -405.816 where: short stacking energy: -155.789 Base-Backbone interact. energy: -0.016 local terms energy: -145.867755 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -49.869 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: 9, replica: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -490.573572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.573572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.569216 (E_RNA) where: Base-Base interactions energy: -369.416 where: short stacking energy: -132.292 Base-Backbone interact. energy: -0.245 local terms energy: -121.908230 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -36.320 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -525.571209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.571209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.022919 (E_RNA) where: Base-Base interactions energy: -399.438 where: short stacking energy: -148.046 Base-Backbone interact. energy: -0.414 local terms energy: -126.170684 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -42.370 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -593.023610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.023610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.242081 (E_RNA) where: Base-Base interactions energy: -434.908 where: short stacking energy: -164.825 Base-Backbone interact. energy: -0.243 local terms energy: -158.575274 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -593.952507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.952507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.144242 (E_RNA) where: Base-Base interactions energy: -432.543 where: short stacking energy: -165.558 Base-Backbone interact. energy: -0.060 local terms energy: -161.541537 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -582.743615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.743615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.854477 (E_RNA) where: Base-Base interactions energy: -419.400 where: short stacking energy: -162.493 Base-Backbone interact. energy: -0.002 local terms energy: -163.452190 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -574.844170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.844170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.271126 (E_RNA) where: Base-Base interactions energy: -420.432 where: short stacking energy: -160.863 Base-Backbone interact. energy: -0.006 local terms energy: -154.832184 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -576.328320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.328320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.541417 (E_RNA) where: Base-Base interactions energy: -421.130 where: short stacking energy: -161.017 Base-Backbone interact. energy: -0.577 local terms energy: -154.834512 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -53.117 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -561.043112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.043112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.239825 (E_RNA) where: Base-Base interactions energy: -415.756 where: short stacking energy: -158.300 Base-Backbone interact. energy: -0.003 local terms energy: -145.481280 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -551.137664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.137664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.711545 (E_RNA) where: Base-Base interactions energy: -400.412 where: short stacking energy: -147.854 Base-Backbone interact. energy: -0.001 local terms energy: -151.298383 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -539.727686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.727686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.202720 (E_RNA) where: Base-Base interactions energy: -396.432 where: short stacking energy: -152.782 Base-Backbone interact. energy: -0.023 local terms energy: -143.748047 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -489.551030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.551030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.425193 (E_RNA) where: Base-Base interactions energy: -382.737 where: short stacking energy: -134.847 Base-Backbone interact. energy: -0.315 local terms energy: -107.624486 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -10.853 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -35.683 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -541.086533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.086533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.664456 (E_RNA) where: Base-Base interactions energy: -399.040 where: short stacking energy: -148.142 Base-Backbone interact. energy: -0.082 local terms energy: -142.542318 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -586.151306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.151306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.470893 (E_RNA) where: Base-Base interactions energy: -429.948 where: short stacking energy: -161.708 Base-Backbone interact. energy: -0.086 local terms energy: -156.437474 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -585.780032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.780032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.849936 (E_RNA) where: Base-Base interactions energy: -429.668 where: short stacking energy: -163.324 Base-Backbone interact. energy: -0.239 local terms energy: -155.943416 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -50.305 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: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -590.454946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.454946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.877904 (E_RNA) where: Base-Base interactions energy: -426.141 where: short stacking energy: -163.357 Base-Backbone interact. energy: -0.001 local terms energy: -164.735608 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -576.634622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.634622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.828339 (E_RNA) where: Base-Base interactions energy: -420.855 where: short stacking energy: -162.739 Base-Backbone interact. energy: -0.123 local terms energy: -155.850342 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -47.910 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: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -569.492615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.492615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.622218 (E_RNA) where: Base-Base interactions energy: -414.186 where: short stacking energy: -155.549 Base-Backbone interact. energy: -0.158 local terms energy: -155.278256 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -49.422 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: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -567.049192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.049192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.633135 (E_RNA) where: Base-Base interactions energy: -410.932 where: short stacking energy: -161.774 Base-Backbone interact. energy: -0.001 local terms energy: -156.700010 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -542.345467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.345467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.691425 (E_RNA) where: Base-Base interactions energy: -399.694 where: short stacking energy: -148.875 Base-Backbone interact. energy: -0.001 local terms energy: -142.996431 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -45.401 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: 8, replica: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -552.569046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.569046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.740503 (E_RNA) where: Base-Base interactions energy: -411.741 where: short stacking energy: -159.925 Base-Backbone interact. energy: -0.001 local terms energy: -140.997689 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -48.397 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: 9, replica: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -533.342467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.342467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.651338 (E_RNA) where: Base-Base interactions energy: -400.319 where: short stacking energy: -152.362 Base-Backbone interact. energy: -0.002 local terms energy: -133.330874 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -15.947 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -48.659 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: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -492.086335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.086335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.329821 (E_RNA) where: Base-Base interactions energy: -365.348 where: short stacking energy: -132.733 Base-Backbone interact. energy: -1.319 local terms energy: -125.662352 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -37.914 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: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -593.304104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.304104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.325918 (E_RNA) where: Base-Base interactions energy: -431.274 where: short stacking energy: -163.946 Base-Backbone interact. energy: -0.019 local terms energy: -162.032776 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -53.182 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -590.947887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.947887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.974721 (E_RNA) where: Base-Base interactions energy: -423.008 where: short stacking energy: -162.885 Base-Backbone interact. energy: -0.001 local terms energy: -167.965787 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -596.316204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.316204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.334611 (E_RNA) where: Base-Base interactions energy: -437.860 where: short stacking energy: -168.462 Base-Backbone interact. energy: -0.000 local terms energy: -158.474702 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -584.000082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.000082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.184185 (E_RNA) where: Base-Base interactions energy: -420.180 where: short stacking energy: -161.022 Base-Backbone interact. energy: -0.002 local terms energy: -164.002003 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -566.693673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.693673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.069361 (E_RNA) where: Base-Base interactions energy: -407.222 where: short stacking energy: -149.697 Base-Backbone interact. energy: -0.000 local terms energy: -159.846899 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -552.557298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.557298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.779161 (E_RNA) where: Base-Base interactions energy: -418.135 where: short stacking energy: -156.808 Base-Backbone interact. energy: -0.003 local terms energy: -134.640729 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -48.550 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: 7, replica: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -563.332120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.332120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.601037 (E_RNA) where: Base-Base interactions energy: -410.895 where: short stacking energy: -157.984 Base-Backbone interact. energy: -0.009 local terms energy: -152.697495 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -544.016625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.016625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.636710 (E_RNA) where: Base-Base interactions energy: -407.845 where: short stacking energy: -155.114 Base-Backbone interact. energy: -0.018 local terms energy: -136.774434 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -544.445658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.445658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.972542 (E_RNA) where: Base-Base interactions energy: -399.159 where: short stacking energy: -152.984 Base-Backbone interact. energy: 0.303 local terms energy: -146.116896 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -501.798746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.798746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.803358 (E_RNA) where: Base-Base interactions energy: -383.678 where: short stacking energy: -137.927 Base-Backbone interact. energy: 2.351 local terms energy: -123.734937 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -36.482 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.258 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -597.789724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.789724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.960410 (E_RNA) where: Base-Base interactions energy: -435.643 where: short stacking energy: -163.025 Base-Backbone interact. energy: -0.001 local terms energy: -162.316758 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -601.031838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.031838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.237869 (E_RNA) where: Base-Base interactions energy: -430.805 where: short stacking energy: -165.358 Base-Backbone interact. energy: -0.042 local terms energy: -170.391535 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -52.480 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: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -587.981607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.981607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.148180 (E_RNA) where: Base-Base interactions energy: -431.296 where: short stacking energy: -161.207 Base-Backbone interact. energy: -0.042 local terms energy: -156.809870 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -49.239 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: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -581.370328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.370328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.640615 (E_RNA) where: Base-Base interactions energy: -427.050 where: short stacking energy: -164.974 Base-Backbone interact. energy: -0.002 local terms energy: -154.588453 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -49.134 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: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -563.394015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.394015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.257794 (E_RNA) where: Base-Base interactions energy: -415.325 where: short stacking energy: -157.724 Base-Backbone interact. energy: -0.003 local terms energy: -148.929296 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -48.268 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: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -558.638469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.638469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.031678 (E_RNA) where: Base-Base interactions energy: -409.586 where: short stacking energy: -151.292 Base-Backbone interact. energy: -0.006 local terms energy: -149.439688 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -567.605960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.605960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.849674 (E_RNA) where: Base-Base interactions energy: -414.804 where: short stacking energy: -156.072 Base-Backbone interact. energy: -0.005 local terms energy: -153.040399 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -550.030576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.030576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.475306 (E_RNA) where: Base-Base interactions energy: -396.337 where: short stacking energy: -148.768 Base-Backbone interact. energy: -0.001 local terms energy: -154.137192 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -545.488214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.488214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.835327 (E_RNA) where: Base-Base interactions energy: -408.070 where: short stacking energy: -156.938 Base-Backbone interact. energy: -0.008 local terms energy: -137.756833 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -47.195 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: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -490.560273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.560273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.936434 (E_RNA) where: Base-Base interactions energy: -371.382 where: short stacking energy: -136.062 Base-Backbone interact. energy: 2.420 local terms energy: -123.350885 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -19.821 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -37.384 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -602.483205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.483205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.698059 (E_RNA) where: Base-Base interactions energy: -430.093 where: short stacking energy: -169.795 Base-Backbone interact. energy: -0.000 local terms energy: -173.052382 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -600.135987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.135987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.253194 (E_RNA) where: Base-Base interactions energy: -440.005 where: short stacking energy: -165.860 Base-Backbone interact. energy: -0.002 local terms energy: -160.246060 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -585.932236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.932236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.250476 (E_RNA) where: Base-Base interactions energy: -423.080 where: short stacking energy: -163.697 Base-Backbone interact. energy: -0.000 local terms energy: -163.169643 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -52.941 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -571.649347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.649347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.781258 (E_RNA) where: Base-Base interactions energy: -414.072 where: short stacking energy: -157.617 Base-Backbone interact. energy: -0.004 local terms energy: -157.705446 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -570.220993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.220993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.315183 (E_RNA) where: Base-Base interactions energy: -426.332 where: short stacking energy: -159.860 Base-Backbone interact. energy: -0.002 local terms energy: -143.980595 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -570.566219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.566219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.724979 (E_RNA) where: Base-Base interactions energy: -416.325 where: short stacking energy: -161.949 Base-Backbone interact. energy: -0.016 local terms energy: -154.383948 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -49.018 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: 7, replica: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -544.080649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.080649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.551441 (E_RNA) where: Base-Base interactions energy: -396.359 where: short stacking energy: -152.354 Base-Backbone interact. energy: -0.137 local terms energy: -148.055871 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -540.730291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.730291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.907206 (E_RNA) where: Base-Base interactions energy: -403.433 where: short stacking energy: -151.917 Base-Backbone interact. energy: -0.333 local terms energy: -137.141044 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -543.197532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.197532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.447261 (E_RNA) where: Base-Base interactions energy: -403.682 where: short stacking energy: -150.259 Base-Backbone interact. energy: -0.001 local terms energy: -139.763850 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -46.612 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: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -477.255191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.255191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.938141 (E_RNA) where: Base-Base interactions energy: -361.233 where: short stacking energy: -131.269 Base-Backbone interact. energy: 0.135 local terms energy: -116.839910 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -33.311 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -603.297653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.297653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.336625 (E_RNA) where: Base-Base interactions energy: -435.964 where: short stacking energy: -166.464 Base-Backbone interact. energy: -0.122 local terms energy: -167.513733 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -35.643 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -602.594115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.594115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.620327 (E_RNA) where: Base-Base interactions energy: -437.701 where: short stacking energy: -170.005 Base-Backbone interact. energy: -0.000 local terms energy: -164.919547 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -579.644383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.644383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.812815 (E_RNA) where: Base-Base interactions energy: -424.771 where: short stacking energy: -164.921 Base-Backbone interact. energy: -0.002 local terms energy: -155.567511 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -577.661937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.661937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.907259 (E_RNA) where: Base-Base interactions energy: -429.934 where: short stacking energy: -163.402 Base-Backbone interact. energy: -0.004 local terms energy: -148.050268 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -577.433502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.433502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.686637 (E_RNA) where: Base-Base interactions energy: -419.933 where: short stacking energy: -157.662 Base-Backbone interact. energy: -0.002 local terms energy: -157.751205 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -51.816 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: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -561.784016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.784016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.508175 (E_RNA) where: Base-Base interactions energy: -400.941 where: short stacking energy: -153.029 Base-Backbone interact. energy: -0.009 local terms energy: -161.558765 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -551.651724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.651724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.950792 (E_RNA) where: Base-Base interactions energy: -405.099 where: short stacking energy: -156.009 Base-Backbone interact. energy: -0.016 local terms energy: -147.730613 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -537.493375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.493375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.795762 (E_RNA) where: Base-Base interactions energy: -403.569 where: short stacking energy: -152.495 Base-Backbone interact. energy: -0.122 local terms energy: -134.104428 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -44.579 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -549.890395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.890395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.027975 (E_RNA) where: Base-Base interactions energy: -413.924 where: short stacking energy: -152.470 Base-Backbone interact. energy: -0.004 local terms energy: -136.100335 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -48.979 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: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -483.520051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.520051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.133973 (E_RNA) where: Base-Base interactions energy: -379.029 where: short stacking energy: -138.431 Base-Backbone interact. energy: 0.660 local terms energy: -105.764114 where: bonds (distance) C4'-P energy: -9.699 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -32.083 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: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -604.157369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.157369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.268241 (E_RNA) where: Base-Base interactions energy: -437.081 where: short stacking energy: -169.039 Base-Backbone interact. energy: -0.156 local terms energy: -168.096751 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -588.274984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.274984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.350644 (E_RNA) where: Base-Base interactions energy: -427.823 where: short stacking energy: -159.603 Base-Backbone interact. energy: -0.001 local terms energy: -160.526810 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -584.737323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.737323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.860577 (E_RNA) where: Base-Base interactions energy: -428.806 where: short stacking energy: -159.502 Base-Backbone interact. energy: -0.024 local terms energy: -156.617302 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -573.693511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.693511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.768014 (E_RNA) where: Base-Base interactions energy: -416.368 where: short stacking energy: -161.589 Base-Backbone interact. energy: -0.004 local terms energy: -157.985166 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -562.599730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.599730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.195335 (E_RNA) where: Base-Base interactions energy: -410.007 where: short stacking energy: -157.954 Base-Backbone interact. energy: -0.010 local terms energy: -153.178829 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -566.873338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.873338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.046463 (E_RNA) where: Base-Base interactions energy: -420.273 where: short stacking energy: -160.192 Base-Backbone interact. energy: -0.006 local terms energy: -147.774587 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -564.670629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.670629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.817381 (E_RNA) where: Base-Base interactions energy: -408.160 where: short stacking energy: -151.456 Base-Backbone interact. energy: -0.006 local terms energy: -156.651439 where: bonds (distance) C4'-P energy: -32.969 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -49.412 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: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -560.983169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.983169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.578065 (E_RNA) where: Base-Base interactions energy: -408.475 where: short stacking energy: -155.438 Base-Backbone interact. energy: -0.168 local terms energy: -152.958765 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -535.957723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.957723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.538337 (E_RNA) where: Base-Base interactions energy: -398.537 where: short stacking energy: -146.894 Base-Backbone interact. energy: -0.001 local terms energy: -138.000327 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -483.542975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.542975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.953976 (E_RNA) where: Base-Base interactions energy: -357.510 where: short stacking energy: -130.187 Base-Backbone interact. energy: -0.404 local terms energy: -126.040365 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -34.797 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: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -594.744851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.744851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.148016 (E_RNA) where: Base-Base interactions energy: -434.682 where: short stacking energy: -171.272 Base-Backbone interact. energy: -0.000 local terms energy: -160.466032 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -48.969 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: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -590.454054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.454054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.953252 (E_RNA) where: Base-Base interactions energy: -428.311 where: short stacking energy: -160.567 Base-Backbone interact. energy: -0.001 local terms energy: -163.520617 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -51.756 Dist. restrs. and SS energy: 0.499 (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: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -580.371436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.371436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.699008 (E_RNA) where: Base-Base interactions energy: -418.031 where: short stacking energy: -161.024 Base-Backbone interact. energy: -0.166 local terms energy: -162.530644 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -578.388531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.388531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.446149 (E_RNA) where: Base-Base interactions energy: -412.968 where: short stacking energy: -159.347 Base-Backbone interact. energy: -0.000 local terms energy: -166.290820 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -569.635582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.635582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.237514 (E_RNA) where: Base-Base interactions energy: -413.342 where: short stacking energy: -157.097 Base-Backbone interact. energy: -0.015 local terms energy: -156.880484 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -569.292167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.292167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.608013 (E_RNA) where: Base-Base interactions energy: -418.224 where: short stacking energy: -156.582 Base-Backbone interact. energy: -0.044 local terms energy: -151.340300 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -50.477 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: 7, replica: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -565.149284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.149284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.499653 (E_RNA) where: Base-Base interactions energy: -416.818 where: short stacking energy: -158.875 Base-Backbone interact. energy: -0.012 local terms energy: -149.066635 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -561.932788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.932788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.296900 (E_RNA) where: Base-Base interactions energy: -408.794 where: short stacking energy: -154.339 Base-Backbone interact. energy: -0.000 local terms energy: -153.502528 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -533.213514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.213514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.063332 (E_RNA) where: Base-Base interactions energy: -384.685 where: short stacking energy: -146.456 Base-Backbone interact. energy: -0.002 local terms energy: -149.376915 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -483.441124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.441124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.595084 (E_RNA) where: Base-Base interactions energy: -367.709 where: short stacking energy: -131.276 Base-Backbone interact. energy: -0.620 local terms energy: -116.802718 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -34.869 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.536 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -600.635593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.635593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.897660 (E_RNA) where: Base-Base interactions energy: -432.438 where: short stacking energy: -165.308 Base-Backbone interact. energy: -0.000 local terms energy: -168.459768 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -52.049 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -583.957209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.957209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.165159 (E_RNA) where: Base-Base interactions energy: -422.407 where: short stacking energy: -156.536 Base-Backbone interact. energy: 0.491 local terms energy: -162.274588 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.208 (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: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -592.567283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.567283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.879717 (E_RNA) where: Base-Base interactions energy: -428.314 where: short stacking energy: -160.860 Base-Backbone interact. energy: -0.587 local terms energy: -163.978484 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -50.514 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: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -573.762509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.762509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.142423 (E_RNA) where: Base-Base interactions energy: -420.352 where: short stacking energy: -161.042 Base-Backbone interact. energy: -0.004 local terms energy: -153.787196 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -574.268416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.268416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.510679 (E_RNA) where: Base-Base interactions energy: -419.413 where: short stacking energy: -157.501 Base-Backbone interact. energy: -0.003 local terms energy: -155.094352 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -50.838 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: 411 Temperature: 1.150000 Total energy: -573.460463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.460463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.753870 (E_RNA) where: Base-Base interactions energy: -410.897 where: short stacking energy: -159.863 Base-Backbone interact. energy: -0.212 local terms energy: -163.026164 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.293 (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: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -551.128434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.128434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.305780 (E_RNA) where: Base-Base interactions energy: -411.061 where: short stacking energy: -155.980 Base-Backbone interact. energy: -0.001 local terms energy: -141.337545 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -526.697025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.697025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.236024 (E_RNA) where: Base-Base interactions energy: -398.936 where: short stacking energy: -150.452 Base-Backbone interact. energy: -0.004 local terms energy: -128.295678 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -44.191 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -552.656990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.656990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.914512 (E_RNA) where: Base-Base interactions energy: -413.438 where: short stacking energy: -158.301 Base-Backbone interact. energy: -0.005 local terms energy: -139.821783 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -14.690 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -486.661391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.661391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.407735 (E_RNA) where: Base-Base interactions energy: -363.292 where: short stacking energy: -129.623 Base-Backbone interact. energy: 0.171 local terms energy: -124.286631 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -34.618 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -606.104569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.104569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.254541 (E_RNA) where: Base-Base interactions energy: -434.063 where: short stacking energy: -165.407 Base-Backbone interact. energy: -0.001 local terms energy: -172.191132 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -589.018732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.018732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.331034 (E_RNA) where: Base-Base interactions energy: -428.071 where: short stacking energy: -164.439 Base-Backbone interact. energy: -0.150 local terms energy: -161.536643 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -595.005334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.005334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.200939 (E_RNA) where: Base-Base interactions energy: -429.393 where: short stacking energy: -165.381 Base-Backbone interact. energy: -0.005 local terms energy: -165.850540 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -569.739805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.739805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.124350 (E_RNA) where: Base-Base interactions energy: -423.873 where: short stacking energy: -161.059 Base-Backbone interact. energy: -0.010 local terms energy: -147.466147 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.225 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -565.421193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.421193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.057076 (E_RNA) where: Base-Base interactions energy: -414.276 where: short stacking energy: -159.348 Base-Backbone interact. energy: -0.019 local terms energy: -151.761654 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -50.220 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: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -559.872467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.872467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.504623 (E_RNA) where: Base-Base interactions energy: -413.887 where: short stacking energy: -156.214 Base-Backbone interact. energy: -0.002 local terms energy: -146.614995 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -48.888 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: 7, replica: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -560.141355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.141355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.559136 (E_RNA) where: Base-Base interactions energy: -409.998 where: short stacking energy: -153.592 Base-Backbone interact. energy: -0.001 local terms energy: -150.730171 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -543.837832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.837832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.596040 (E_RNA) where: Base-Base interactions energy: -415.799 where: short stacking energy: -160.208 Base-Backbone interact. energy: -0.001 local terms energy: -128.795489 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -46.171 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -534.675038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.675038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.667052 (E_RNA) where: Base-Base interactions energy: -388.588 where: short stacking energy: -146.743 Base-Backbone interact. energy: -0.002 local terms energy: -147.219717 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -479.913524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.913524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.471485 (E_RNA) where: Base-Base interactions energy: -365.009 where: short stacking energy: -138.582 Base-Backbone interact. energy: -0.279 local terms energy: -116.183704 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -32.616 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -595.642639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.642639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.674143 (E_RNA) where: Base-Base interactions energy: -430.796 where: short stacking energy: -160.525 Base-Backbone interact. energy: -0.001 local terms energy: -164.877248 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -584.975322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.975322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.134003 (E_RNA) where: Base-Base interactions energy: -431.478 where: short stacking energy: -166.652 Base-Backbone interact. energy: -0.049 local terms energy: -153.607212 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -50.669 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: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -588.612259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.612259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.790622 (E_RNA) where: Base-Base interactions energy: -423.033 where: short stacking energy: -160.444 Base-Backbone interact. energy: -0.001 local terms energy: -165.757192 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -51.040 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: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -579.815862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.815862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.880607 (E_RNA) where: Base-Base interactions energy: -426.213 where: short stacking energy: -157.357 Base-Backbone interact. energy: -0.002 local terms energy: -153.666494 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -570.681188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.681188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.921704 (E_RNA) where: Base-Base interactions energy: -420.883 where: short stacking energy: -159.683 Base-Backbone interact. energy: -0.000 local terms energy: -150.349526 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -558.492267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.492267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.071227 (E_RNA) where: Base-Base interactions energy: -413.915 where: short stacking energy: -155.126 Base-Backbone interact. energy: -0.001 local terms energy: -146.385148 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -561.147619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.147619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.644306 (E_RNA) where: Base-Base interactions energy: -412.706 where: short stacking energy: -152.817 Base-Backbone interact. energy: -0.001 local terms energy: -148.937649 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -544.267826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.267826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.625483 (E_RNA) where: Base-Base interactions energy: -405.868 where: short stacking energy: -148.219 Base-Backbone interact. energy: -0.001 local terms energy: -138.757005 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -540.579291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.579291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.702718 (E_RNA) where: Base-Base interactions energy: -396.985 where: short stacking energy: -147.233 Base-Backbone interact. energy: -0.002 local terms energy: -144.766604 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -474.644283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.644283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.877912 (E_RNA) where: Base-Base interactions energy: -363.341 where: short stacking energy: -128.254 Base-Backbone interact. energy: -0.263 local terms energy: -112.485185 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -34.623 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -596.629532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.629532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.755186 (E_RNA) where: Base-Base interactions energy: -430.418 where: short stacking energy: -164.230 Base-Backbone interact. energy: -0.001 local terms energy: -166.336312 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -51.675 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: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -590.563643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.563643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.805684 (E_RNA) where: Base-Base interactions energy: -428.202 where: short stacking energy: -162.547 Base-Backbone interact. energy: -0.002 local terms energy: -162.602083 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -49.384 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: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -588.000452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.000452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.114952 (E_RNA) where: Base-Base interactions energy: -423.359 where: short stacking energy: -159.927 Base-Backbone interact. energy: -0.000 local terms energy: -164.755831 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -576.890861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.890861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.507824 (E_RNA) where: Base-Base interactions energy: -414.031 where: short stacking energy: -155.177 Base-Backbone interact. energy: -0.604 local terms energy: -163.460503 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -567.991737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.991737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.356831 (E_RNA) where: Base-Base interactions energy: -418.400 where: short stacking energy: -160.902 Base-Backbone interact. energy: -0.003 local terms energy: -150.966665 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -559.198053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.198053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.620705 (E_RNA) where: Base-Base interactions energy: -411.152 where: short stacking energy: -149.400 Base-Backbone interact. energy: -0.281 local terms energy: -148.188184 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -46.334 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: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -559.534826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.534826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.735192 (E_RNA) where: Base-Base interactions energy: -413.948 where: short stacking energy: -160.961 Base-Backbone interact. energy: -0.001 local terms energy: -145.786843 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -47.802 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: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -554.428659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.428659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.732146 (E_RNA) where: Base-Base interactions energy: -404.489 where: short stacking energy: -160.963 Base-Backbone interact. energy: -0.125 local terms energy: -150.118171 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -549.790819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.790819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.964294 (E_RNA) where: Base-Base interactions energy: -406.555 where: short stacking energy: -154.477 Base-Backbone interact. energy: -0.001 local terms energy: -143.583204 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -467.427519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.427519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.605579 (E_RNA) where: Base-Base interactions energy: -352.810 where: short stacking energy: -133.752 Base-Backbone interact. energy: -0.213 local terms energy: -115.798284 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -30.714 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -597.711309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.711309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.805318 (E_RNA) where: Base-Base interactions energy: -439.416 where: short stacking energy: -170.033 Base-Backbone interact. energy: -0.240 local terms energy: -158.148711 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -49.738 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: 415 Temperature: 0.950000 Total energy: -595.997523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.997523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.161805 (E_RNA) where: Base-Base interactions energy: -436.223 where: short stacking energy: -173.422 Base-Backbone interact. energy: -0.002 local terms energy: -159.937000 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -578.891209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.891209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.177806 (E_RNA) where: Base-Base interactions energy: -423.829 where: short stacking energy: -165.255 Base-Backbone interact. energy: -0.079 local terms energy: -155.270117 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -48.456 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: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -574.260026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.260026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.461615 (E_RNA) where: Base-Base interactions energy: -420.917 where: short stacking energy: -157.031 Base-Backbone interact. energy: -0.065 local terms energy: -153.479476 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -577.159496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.159496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.358214 (E_RNA) where: Base-Base interactions energy: -422.444 where: short stacking energy: -164.106 Base-Backbone interact. energy: -0.001 local terms energy: -155.273231 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -567.396437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.396437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.773299 (E_RNA) where: Base-Base interactions energy: -411.216 where: short stacking energy: -158.642 Base-Backbone interact. energy: -0.001 local terms energy: -156.556243 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -49.044 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: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -554.329512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.329512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.681790 (E_RNA) where: Base-Base interactions energy: -403.494 where: short stacking energy: -154.254 Base-Backbone interact. energy: 0.632 local terms energy: -151.819428 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -546.929281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.929281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.115493 (E_RNA) where: Base-Base interactions energy: -396.306 where: short stacking energy: -153.894 Base-Backbone interact. energy: -0.001 local terms energy: -153.234266 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -43.263 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.426 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -557.629595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.629595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.308701 (E_RNA) where: Base-Base interactions energy: -401.953 where: short stacking energy: -154.042 Base-Backbone interact. energy: -0.001 local terms energy: -156.354957 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -47.051 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: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -485.786833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.786833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.422818 (E_RNA) where: Base-Base interactions energy: -364.650 where: short stacking energy: -132.308 Base-Backbone interact. energy: 0.650 local terms energy: -123.264544 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -36.939 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -599.359582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.359582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.379646 (E_RNA) where: Base-Base interactions energy: -444.507 where: short stacking energy: -170.310 Base-Backbone interact. energy: -0.004 local terms energy: -154.868953 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -594.549193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.549193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.903578 (E_RNA) where: Base-Base interactions energy: -435.072 where: short stacking energy: -165.518 Base-Backbone interact. energy: -0.001 local terms energy: -159.830548 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -582.943812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.943812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.478350 (E_RNA) where: Base-Base interactions energy: -419.388 where: short stacking energy: -161.218 Base-Backbone interact. energy: -0.619 local terms energy: -163.471406 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -50.355 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: 4, replica: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -568.092559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.092559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.690450 (E_RNA) where: Base-Base interactions energy: -415.344 where: short stacking energy: -155.296 Base-Backbone interact. energy: -0.003 local terms energy: -153.343511 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -46.761 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: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -562.317716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.317716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.438742 (E_RNA) where: Base-Base interactions energy: -411.540 where: short stacking energy: -154.732 Base-Backbone interact. energy: -0.002 local terms energy: -150.897201 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -566.221331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.221331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.548121 (E_RNA) where: Base-Base interactions energy: -411.429 where: short stacking energy: -155.619 Base-Backbone interact. energy: -0.325 local terms energy: -155.453012 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -52.811 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -566.295504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.295504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.573144 (E_RNA) where: Base-Base interactions energy: -414.587 where: short stacking energy: -156.075 Base-Backbone interact. energy: -0.016 local terms energy: -151.970201 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -529.068564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.068564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.889470 (E_RNA) where: Base-Base interactions energy: -401.141 where: short stacking energy: -147.632 Base-Backbone interact. energy: -0.004 local terms energy: -130.325542 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -45.733 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.581 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -539.882842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.882842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.244535 (E_RNA) where: Base-Base interactions energy: -394.856 where: short stacking energy: -154.432 Base-Backbone interact. energy: -0.003 local terms energy: -146.385732 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -47.328 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: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -460.466626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.466626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.269091 (E_RNA) where: Base-Base interactions energy: -337.412 where: short stacking energy: -118.759 Base-Backbone interact. energy: -0.919 local terms energy: -124.860688 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -38.095 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -601.517513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.517513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.607117 (E_RNA) where: Base-Base interactions energy: -436.985 where: short stacking energy: -166.307 Base-Backbone interact. energy: -0.000 local terms energy: -164.621564 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -52.983 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -580.304102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.304102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.697863 (E_RNA) where: Base-Base interactions energy: -417.796 where: short stacking energy: -156.505 Base-Backbone interact. energy: -0.004 local terms energy: -162.897564 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -581.433929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.433929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.721068 (E_RNA) where: Base-Base interactions energy: -416.710 where: short stacking energy: -157.335 Base-Backbone interact. energy: -0.001 local terms energy: -165.010386 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -51.382 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: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -574.203637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.203637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.388390 (E_RNA) where: Base-Base interactions energy: -419.097 where: short stacking energy: -160.692 Base-Backbone interact. energy: -0.003 local terms energy: -155.287818 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -50.864 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: 2 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -570.166159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.166159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.351655 (E_RNA) where: Base-Base interactions energy: -417.184 where: short stacking energy: -160.608 Base-Backbone interact. energy: -0.165 local terms energy: -153.001872 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -47.339 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: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -564.470627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.470627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.670971 (E_RNA) where: Base-Base interactions energy: -403.953 where: short stacking energy: -153.796 Base-Backbone interact. energy: -0.020 local terms energy: -160.697999 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -48.762 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: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -566.332111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.332111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.528782 (E_RNA) where: Base-Base interactions energy: -423.747 where: short stacking energy: -160.278 Base-Backbone interact. energy: -0.028 local terms energy: -145.094034 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.340 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -548.439751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.439751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.198155 (E_RNA) where: Base-Base interactions energy: -410.067 where: short stacking energy: -159.733 Base-Backbone interact. energy: -0.000 local terms energy: -139.130359 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -525.554989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.554989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.477783 (E_RNA) where: Base-Base interactions energy: -389.632 where: short stacking energy: -147.654 Base-Backbone interact. energy: -0.323 local terms energy: -137.187023 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -45.281 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -478.371778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.371778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.405229 (E_RNA) where: Base-Base interactions energy: -349.885 where: short stacking energy: -126.723 Base-Backbone interact. energy: -0.092 local terms energy: -129.428271 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -41.464 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -590.810103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.810103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.190274 (E_RNA) where: Base-Base interactions energy: -423.575 where: short stacking energy: -161.837 Base-Backbone interact. energy: -0.284 local terms energy: -167.331466 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -48.806 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: 2, replica: 3 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -591.483180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.483180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.673770 (E_RNA) where: Base-Base interactions energy: -434.629 where: short stacking energy: -167.806 Base-Backbone interact. energy: -0.001 local terms energy: -157.044369 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -583.311962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.311962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.540683 (E_RNA) where: Base-Base interactions energy: -427.010 where: short stacking energy: -158.458 Base-Backbone interact. energy: -0.001 local terms energy: -156.529533 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -48.872 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: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -584.265191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.265191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.734411 (E_RNA) where: Base-Base interactions energy: -423.306 where: short stacking energy: -164.224 Base-Backbone interact. energy: -0.001 local terms energy: -161.427067 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -564.324047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.324047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.808414 (E_RNA) where: Base-Base interactions energy: -420.506 where: short stacking energy: -155.421 Base-Backbone interact. energy: -0.001 local terms energy: -144.668479 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -569.736683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.736683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.146395 (E_RNA) where: Base-Base interactions energy: -414.305 where: short stacking energy: -158.825 Base-Backbone interact. energy: -0.001 local terms energy: -155.840669 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -50.442 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: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -559.164688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.164688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.463315 (E_RNA) where: Base-Base interactions energy: -409.769 where: short stacking energy: -152.818 Base-Backbone interact. energy: -0.002 local terms energy: -149.691817 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -567.000047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.000047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.312495 (E_RNA) where: Base-Base interactions energy: -419.857 where: short stacking energy: -158.318 Base-Backbone interact. energy: -0.004 local terms energy: -147.451842 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -50.987 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: 9, replica: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -540.123390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.123390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.748853 (E_RNA) where: Base-Base interactions energy: -399.967 where: short stacking energy: -149.470 Base-Backbone interact. energy: -0.010 local terms energy: -140.821368 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -480.889354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.889354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.496088 (E_RNA) where: Base-Base interactions energy: -357.540 where: short stacking energy: -131.738 Base-Backbone interact. energy: 1.643 local terms energy: -126.598166 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -36.889 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -595.004781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.004781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.138953 (E_RNA) where: Base-Base interactions energy: -433.660 where: short stacking energy: -159.326 Base-Backbone interact. energy: -0.004 local terms energy: -161.474675 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -49.238 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: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -594.839017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.839017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.001279 (E_RNA) where: Base-Base interactions energy: -433.465 where: short stacking energy: -167.564 Base-Backbone interact. energy: -0.122 local terms energy: -161.414375 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -584.867166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.867166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.962987 (E_RNA) where: Base-Base interactions energy: -425.688 where: short stacking energy: -162.931 Base-Backbone interact. energy: -0.000 local terms energy: -159.274467 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -579.369774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.369774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.966265 (E_RNA) where: Base-Base interactions energy: -427.328 where: short stacking energy: -163.044 Base-Backbone interact. energy: -0.279 local terms energy: -153.846783 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.487 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -574.306633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.306633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.318575 (E_RNA) where: Base-Base interactions energy: -421.932 where: short stacking energy: -162.951 Base-Backbone interact. energy: -0.003 local terms energy: -152.382617 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -33.214 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -558.336115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.336115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.608802 (E_RNA) where: Base-Base interactions energy: -417.207 where: short stacking energy: -160.439 Base-Backbone interact. energy: -0.003 local terms energy: -141.398865 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -562.755170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.755170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.953715 (E_RNA) where: Base-Base interactions energy: -412.888 where: short stacking energy: -155.543 Base-Backbone interact. energy: -0.001 local terms energy: -150.064624 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -47.883 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: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -556.173747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.173747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.445227 (E_RNA) where: Base-Base interactions energy: -403.832 where: short stacking energy: -149.901 Base-Backbone interact. energy: -0.001 local terms energy: -152.612021 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -551.308384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.308384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.612568 (E_RNA) where: Base-Base interactions energy: -419.190 where: short stacking energy: -156.718 Base-Backbone interact. energy: -0.004 local terms energy: -132.418505 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -48.846 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: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -479.065401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.065401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.944645 (E_RNA) where: Base-Base interactions energy: -347.841 where: short stacking energy: -126.359 Base-Backbone interact. energy: -0.211 local terms energy: -133.268076 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -38.957 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -601.727050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.727050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.848661 (E_RNA) where: Base-Base interactions energy: -430.624 where: short stacking energy: -162.967 Base-Backbone interact. energy: -0.000 local terms energy: -171.223835 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -582.572597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.572597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.995283 (E_RNA) where: Base-Base interactions energy: -427.912 where: short stacking energy: -165.062 Base-Backbone interact. energy: -0.042 local terms energy: -155.041469 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -49.528 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: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -579.737477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.737477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.310147 (E_RNA) where: Base-Base interactions energy: -413.635 where: short stacking energy: -154.606 Base-Backbone interact. energy: 0.884 local terms energy: -167.831789 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -52.408 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -573.591783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.591783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.153311 (E_RNA) where: Base-Base interactions energy: -419.747 where: short stacking energy: -161.548 Base-Backbone interact. energy: -0.003 local terms energy: -154.403444 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -564.240016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.240016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.311959 (E_RNA) where: Base-Base interactions energy: -410.199 where: short stacking energy: -155.515 Base-Backbone interact. energy: -0.197 local terms energy: -154.915501 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -567.962520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.962520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.399898 (E_RNA) where: Base-Base interactions energy: -421.411 where: short stacking energy: -159.491 Base-Backbone interact. energy: -0.042 local terms energy: -146.946131 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -45.922 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: 7, replica: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -556.050947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.050947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.333489 (E_RNA) where: Base-Base interactions energy: -412.518 where: short stacking energy: -159.394 Base-Backbone interact. energy: -0.000 local terms energy: -143.815109 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -551.129205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.129205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.672543 (E_RNA) where: Base-Base interactions energy: -389.838 where: short stacking energy: -154.145 Base-Backbone interact. energy: -0.287 local terms energy: -161.547069 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -50.437 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: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -486.980516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.980516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.297070 (E_RNA) where: Base-Base interactions energy: -359.375 where: short stacking energy: -133.963 Base-Backbone interact. energy: -0.101 local terms energy: -128.890950 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -37.958 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -515.401595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.401595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.490760 (E_RNA) where: Base-Base interactions energy: -389.316 where: short stacking energy: -149.726 Base-Backbone interact. energy: -0.002 local terms energy: -127.195323 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -45.225 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -595.151578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.151578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.305470 (E_RNA) where: Base-Base interactions energy: -431.261 where: short stacking energy: -160.805 Base-Backbone interact. energy: -0.001 local terms energy: -164.043583 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -588.423210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.423210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.673955 (E_RNA) where: Base-Base interactions energy: -430.007 where: short stacking energy: -165.864 Base-Backbone interact. energy: -0.150 local terms energy: -158.516773 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -52.477 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: 421 Temperature: 1.000000 Total energy: -597.012013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.012013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.145611 (E_RNA) where: Base-Base interactions energy: -429.750 where: short stacking energy: -169.399 Base-Backbone interact. energy: -0.213 local terms energy: -167.182798 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -574.423534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.423534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.538183 (E_RNA) where: Base-Base interactions energy: -419.079 where: short stacking energy: -157.526 Base-Backbone interact. energy: -0.001 local terms energy: -155.458468 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -50.372 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: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -562.141332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.141332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.435363 (E_RNA) where: Base-Base interactions energy: -419.254 where: short stacking energy: -154.399 Base-Backbone interact. energy: -0.005 local terms energy: -143.175975 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -567.901229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.901229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.201104 (E_RNA) where: Base-Base interactions energy: -410.196 where: short stacking energy: -155.803 Base-Backbone interact. energy: -0.615 local terms energy: -157.389199 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -564.940652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.940652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.524843 (E_RNA) where: Base-Base interactions energy: -408.936 where: short stacking energy: -159.828 Base-Backbone interact. energy: -0.004 local terms energy: -156.584952 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -52.800 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -544.950305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.950305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.757559 (E_RNA) where: Base-Base interactions energy: -396.581 where: short stacking energy: -151.921 Base-Backbone interact. energy: -0.006 local terms energy: -149.170598 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -50.014 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: 9, replica: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -478.927055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.927055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.146516 (E_RNA) where: Base-Base interactions energy: -356.682 where: short stacking energy: -131.966 Base-Backbone interact. energy: -0.159 local terms energy: -125.663708 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -34.830 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -525.238612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.238612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.250468 (E_RNA) where: Base-Base interactions energy: -392.538 where: short stacking energy: -143.822 Base-Backbone interact. energy: -0.061 local terms energy: -134.915241 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -598.360945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.360945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.582232 (E_RNA) where: Base-Base interactions energy: -424.736 where: short stacking energy: -160.893 Base-Backbone interact. energy: -0.001 local terms energy: -173.845635 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -51.696 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -595.819683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.819683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.182038 (E_RNA) where: Base-Base interactions energy: -435.683 where: short stacking energy: -164.797 Base-Backbone interact. energy: -0.000 local terms energy: -160.498596 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -33.793 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -49.789 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: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -590.778507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.778507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.096928 (E_RNA) where: Base-Base interactions energy: -425.319 where: short stacking energy: -160.683 Base-Backbone interact. energy: -0.007 local terms energy: -165.778863 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.318 (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: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -582.224279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.224279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.470762 (E_RNA) where: Base-Base interactions energy: -423.226 where: short stacking energy: -160.005 Base-Backbone interact. energy: -0.239 local terms energy: -159.006020 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -579.071320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.071320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.319974 (E_RNA) where: Base-Base interactions energy: -418.897 where: short stacking energy: -161.141 Base-Backbone interact. energy: -0.000 local terms energy: -160.422330 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -565.112648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.112648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.428425 (E_RNA) where: Base-Base interactions energy: -414.817 where: short stacking energy: -161.717 Base-Backbone interact. energy: -0.014 local terms energy: -150.598179 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -51.008 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: 7, replica: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -548.561714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.561714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.237196 (E_RNA) where: Base-Base interactions energy: -409.548 where: short stacking energy: -153.280 Base-Backbone interact. energy: -0.251 local terms energy: -140.182784 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -553.352065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.352065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.941375 (E_RNA) where: Base-Base interactions energy: -406.789 where: short stacking energy: -159.351 Base-Backbone interact. energy: -0.142 local terms energy: -147.010580 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -528.361130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.361130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.267140 (E_RNA) where: Base-Base interactions energy: -382.318 where: short stacking energy: -148.236 Base-Backbone interact. energy: -0.028 local terms energy: -147.605424 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -494.066061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.066061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.159137 (E_RNA) where: Base-Base interactions energy: -358.335 where: short stacking energy: -126.906 Base-Backbone interact. energy: 0.455 local terms energy: -138.278852 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -594.425541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.425541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.625479 (E_RNA) where: Base-Base interactions energy: -426.917 where: short stacking energy: -165.442 Base-Backbone interact. energy: -0.049 local terms energy: -167.659229 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -33.284 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -51.179 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: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -584.806060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.806060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.223994 (E_RNA) where: Base-Base interactions energy: -431.273 where: short stacking energy: -162.850 Base-Backbone interact. energy: -0.042 local terms energy: -153.909047 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -583.554136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.554136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.796293 (E_RNA) where: Base-Base interactions energy: -425.726 where: short stacking energy: -155.273 Base-Backbone interact. energy: -0.000 local terms energy: -158.069420 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -584.984842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.984842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.150813 (E_RNA) where: Base-Base interactions energy: -426.192 where: short stacking energy: -159.886 Base-Backbone interact. energy: -0.003 local terms energy: -159.934164 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -570.683324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.683324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.449495 (E_RNA) where: Base-Base interactions energy: -421.065 where: short stacking energy: -158.181 Base-Backbone interact. energy: -0.122 local terms energy: -150.262177 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -568.815342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.815342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.072776 (E_RNA) where: Base-Base interactions energy: -422.376 where: short stacking energy: -156.667 Base-Backbone interact. energy: -0.002 local terms energy: -146.694492 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -49.406 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: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -563.309671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.309671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.852645 (E_RNA) where: Base-Base interactions energy: -413.488 where: short stacking energy: -154.579 Base-Backbone interact. energy: -0.003 local terms energy: -150.679442 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -556.024648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.024648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.335394 (E_RNA) where: Base-Base interactions energy: -406.151 where: short stacking energy: -150.031 Base-Backbone interact. energy: 0.362 local terms energy: -150.546577 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -535.917352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.917352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.526567 (E_RNA) where: Base-Base interactions energy: -392.660 where: short stacking energy: -149.093 Base-Backbone interact. energy: -0.003 local terms energy: -146.492598 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.629 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -475.461037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.461037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.078638 (E_RNA) where: Base-Base interactions energy: -363.303 where: short stacking energy: -128.743 Base-Backbone interact. energy: -0.072 local terms energy: -114.703335 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -34.598 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -595.212634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.212634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.487631 (E_RNA) where: Base-Base interactions energy: -431.781 where: short stacking energy: -162.177 Base-Backbone interact. energy: -0.000 local terms energy: -163.706781 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -51.356 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: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -592.520042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.520042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.770679 (E_RNA) where: Base-Base interactions energy: -424.120 where: short stacking energy: -164.511 Base-Backbone interact. energy: -0.001 local terms energy: -168.650039 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -50.530 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: 424 Temperature: 1.000000 Total energy: -585.885645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.885645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.974622 (E_RNA) where: Base-Base interactions energy: -430.895 where: short stacking energy: -164.095 Base-Backbone interact. energy: -0.083 local terms energy: -154.997353 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -570.789847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.789847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.015591 (E_RNA) where: Base-Base interactions energy: -424.633 where: short stacking energy: -161.254 Base-Backbone interact. energy: -0.002 local terms energy: -147.207264 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -581.548012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.548012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.633071 (E_RNA) where: Base-Base interactions energy: -427.750 where: short stacking energy: -160.840 Base-Backbone interact. energy: -0.239 local terms energy: -153.644677 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -570.461040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.461040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.677973 (E_RNA) where: Base-Base interactions energy: -419.062 where: short stacking energy: -159.288 Base-Backbone interact. energy: -0.124 local terms energy: -151.492474 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -565.345101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.345101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.532072 (E_RNA) where: Base-Base interactions energy: -408.732 where: short stacking energy: -157.180 Base-Backbone interact. energy: 1.229 local terms energy: -158.028763 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -553.165795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.165795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.489497 (E_RNA) where: Base-Base interactions energy: -401.099 where: short stacking energy: -149.685 Base-Backbone interact. energy: -0.001 local terms energy: -152.593342 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -541.638604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.638604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.118072 (E_RNA) where: Base-Base interactions energy: -393.772 where: short stacking energy: -145.298 Base-Backbone interact. energy: -0.001 local terms energy: -148.633069 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -488.974244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.974244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.886445 (E_RNA) where: Base-Base interactions energy: -350.050 where: short stacking energy: -131.216 Base-Backbone interact. energy: -0.210 local terms energy: -141.627075 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -37.207 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: 1, replica: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -591.739729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.739729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.816161 (E_RNA) where: Base-Base interactions energy: -430.619 where: short stacking energy: -160.254 Base-Backbone interact. energy: -0.001 local terms energy: -161.195785 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -591.653998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.653998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.823548 (E_RNA) where: Base-Base interactions energy: -425.628 where: short stacking energy: -163.345 Base-Backbone interact. energy: -0.173 local terms energy: -166.023235 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -580.167902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.167902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.427091 (E_RNA) where: Base-Base interactions energy: -423.958 where: short stacking energy: -158.965 Base-Backbone interact. energy: -0.001 local terms energy: -156.467868 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -574.943124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.943124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.109035 (E_RNA) where: Base-Base interactions energy: -420.558 where: short stacking energy: -162.194 Base-Backbone interact. energy: -0.075 local terms energy: -154.475682 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -48.939 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: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -565.493362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.493362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.580504 (E_RNA) where: Base-Base interactions energy: -413.357 where: short stacking energy: -156.368 Base-Backbone interact. energy: -0.013 local terms energy: -152.210901 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -49.426 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: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -567.389095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.389095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.472310 (E_RNA) where: Base-Base interactions energy: -410.032 where: short stacking energy: -156.856 Base-Backbone interact. energy: -0.157 local terms energy: -157.283668 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -46.234 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -558.063064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.063064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.506134 (E_RNA) where: Base-Base interactions energy: -402.694 where: short stacking energy: -155.594 Base-Backbone interact. energy: -0.015 local terms energy: -155.797242 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -51.787 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: 8, replica: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -543.011843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.011843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.051972 (E_RNA) where: Base-Base interactions energy: -404.291 where: short stacking energy: -151.517 Base-Backbone interact. energy: -0.001 local terms energy: -139.671200 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -532.403906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.403906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.772538 (E_RNA) where: Base-Base interactions energy: -391.678 where: short stacking energy: -144.481 Base-Backbone interact. energy: -0.003 local terms energy: -142.225265 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -475.282531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.282531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.158899 (E_RNA) where: Base-Base interactions energy: -355.971 where: short stacking energy: -124.297 Base-Backbone interact. energy: 2.884 local terms energy: -124.072148 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -33.426 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -602.876609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.876609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.088135 (E_RNA) where: Base-Base interactions energy: -435.294 where: short stacking energy: -166.131 Base-Backbone interact. energy: -0.002 local terms energy: -167.791713 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -35.839 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -594.295001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.295001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.628273 (E_RNA) where: Base-Base interactions energy: -426.613 where: short stacking energy: -166.187 Base-Backbone interact. energy: -0.000 local terms energy: -168.015226 where: bonds (distance) C4'-P energy: -32.531 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -51.763 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -577.264647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.264647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.462490 (E_RNA) where: Base-Base interactions energy: -420.405 where: short stacking energy: -156.998 Base-Backbone interact. energy: -0.001 local terms energy: -157.056252 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -577.324855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.324855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.485168 (E_RNA) where: Base-Base interactions energy: -421.617 where: short stacking energy: -162.836 Base-Backbone interact. energy: -0.000 local terms energy: -155.867679 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -583.479378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.479378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.571812 (E_RNA) where: Base-Base interactions energy: -424.900 where: short stacking energy: -163.348 Base-Backbone interact. energy: -0.001 local terms energy: -158.670321 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -549.659702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.659702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.847418 (E_RNA) where: Base-Base interactions energy: -409.863 where: short stacking energy: -152.205 Base-Backbone interact. energy: -0.005 local terms energy: -139.979122 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -552.230697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.230697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.668610 (E_RNA) where: Base-Base interactions energy: -414.888 where: short stacking energy: -157.920 Base-Backbone interact. energy: -0.004 local terms energy: -137.921096 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -544.695328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.695328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.865625 (E_RNA) where: Base-Base interactions energy: -402.365 where: short stacking energy: -157.319 Base-Backbone interact. energy: -0.809 local terms energy: -142.691775 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -532.444294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.444294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.973948 (E_RNA) where: Base-Base interactions energy: -402.609 where: short stacking energy: -150.013 Base-Backbone interact. energy: -0.011 local terms energy: -130.354249 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -462.919773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.919773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.285590 (E_RNA) where: Base-Base interactions energy: -335.344 where: short stacking energy: -121.357 Base-Backbone interact. energy: 2.753 local terms energy: -133.695299 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -38.213 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: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -602.649520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.649520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.871242 (E_RNA) where: Base-Base interactions energy: -434.391 where: short stacking energy: -162.824 Base-Backbone interact. energy: -0.001 local terms energy: -168.478694 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -576.798193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.798193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.092995 (E_RNA) where: Base-Base interactions energy: -424.991 where: short stacking energy: -159.256 Base-Backbone interact. energy: -0.002 local terms energy: -152.100249 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -49.527 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: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -592.390885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.390885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.752320 (E_RNA) where: Base-Base interactions energy: -425.297 where: short stacking energy: -161.038 Base-Backbone interact. energy: -0.002 local terms energy: -167.453694 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -581.297124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.297124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.462367 (E_RNA) where: Base-Base interactions energy: -424.250 where: short stacking energy: -158.332 Base-Backbone interact. energy: -0.122 local terms energy: -157.090110 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -51.806 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -570.143144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.143144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.505038 (E_RNA) where: Base-Base interactions energy: -423.950 where: short stacking energy: -158.080 Base-Backbone interact. energy: -0.042 local terms energy: -146.512607 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -572.685716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.685716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.069906 (E_RNA) where: Base-Base interactions energy: -420.961 where: short stacking energy: -155.344 Base-Backbone interact. energy: -0.002 local terms energy: -152.107473 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -541.846737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.846737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.729499 (E_RNA) where: Base-Base interactions energy: -402.812 where: short stacking energy: -156.762 Base-Backbone interact. energy: -0.005 local terms energy: -139.912476 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -45.553 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: 8, replica: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -540.814833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.814833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.062197 (E_RNA) where: Base-Base interactions energy: -409.216 where: short stacking energy: -152.425 Base-Backbone interact. energy: -0.175 local terms energy: -133.145263 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -541.054519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.054519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.441396 (E_RNA) where: Base-Base interactions energy: -399.885 where: short stacking energy: -151.558 Base-Backbone interact. energy: -0.148 local terms energy: -141.408343 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -472.898670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.898670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.702313 (E_RNA) where: Base-Base interactions energy: -347.053 where: short stacking energy: -118.297 Base-Backbone interact. energy: 0.475 local terms energy: -128.124454 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -37.082 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -596.945417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.945417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.154857 (E_RNA) where: Base-Base interactions energy: -435.948 where: short stacking energy: -168.725 Base-Backbone interact. energy: -0.290 local terms energy: -160.917283 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -51.268 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -579.758312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.758312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.854910 (E_RNA) where: Base-Base interactions energy: -426.253 where: short stacking energy: -159.858 Base-Backbone interact. energy: -0.042 local terms energy: -153.559615 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -580.550330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.550330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.733942 (E_RNA) where: Base-Base interactions energy: -422.862 where: short stacking energy: -160.047 Base-Backbone interact. energy: 0.154 local terms energy: -158.025473 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -48.731 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: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -578.866726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.866726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.128536 (E_RNA) where: Base-Base interactions energy: -428.921 where: short stacking energy: -166.884 Base-Backbone interact. energy: 0.044 local terms energy: -150.251491 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -568.465630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.465630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.613668 (E_RNA) where: Base-Base interactions energy: -416.765 where: short stacking energy: -156.244 Base-Backbone interact. energy: -0.002 local terms energy: -151.846289 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -46.608 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: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -554.637843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.637843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.909539 (E_RNA) where: Base-Base interactions energy: -405.698 where: short stacking energy: -147.525 Base-Backbone interact. energy: -0.000 local terms energy: -149.211022 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -47.132 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: 7, replica: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -545.158806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.158806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.748958 (E_RNA) where: Base-Base interactions energy: -402.268 where: short stacking energy: -149.363 Base-Backbone interact. energy: -0.004 local terms energy: -144.427409 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -547.861100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.861100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.258344 (E_RNA) where: Base-Base interactions energy: -402.533 where: short stacking energy: -154.640 Base-Backbone interact. energy: -0.000 local terms energy: -145.725325 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -46.316 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -546.105181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.105181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.379564 (E_RNA) where: Base-Base interactions energy: -405.825 where: short stacking energy: -147.253 Base-Backbone interact. energy: -0.122 local terms energy: -140.432873 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -48.328 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: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -476.591734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.591734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.974780 (E_RNA) where: Base-Base interactions energy: -349.311 where: short stacking energy: -132.616 Base-Backbone interact. energy: 0.472 local terms energy: -131.136666 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -37.798 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -594.559932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.559932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.012747 (E_RNA) where: Base-Base interactions energy: -424.405 where: short stacking energy: -161.056 Base-Backbone interact. energy: -0.004 local terms energy: -170.603893 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -36.357 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -584.268163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.268163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.564520 (E_RNA) where: Base-Base interactions energy: -427.090 where: short stacking energy: -162.468 Base-Backbone interact. energy: -0.013 local terms energy: -157.460709 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -51.901 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: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -569.980243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.980243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.203963 (E_RNA) where: Base-Base interactions energy: -419.524 where: short stacking energy: -158.954 Base-Backbone interact. energy: -0.002 local terms energy: -150.678229 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -46.971 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: 1 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -575.439124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.439124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.999280 (E_RNA) where: Base-Base interactions energy: -411.958 where: short stacking energy: -158.755 Base-Backbone interact. energy: -0.128 local terms energy: -163.913066 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -571.366651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.366651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.740267 (E_RNA) where: Base-Base interactions energy: -417.033 where: short stacking energy: -158.886 Base-Backbone interact. energy: -0.020 local terms energy: -154.687109 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -558.306064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.306064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.677204 (E_RNA) where: Base-Base interactions energy: -410.712 where: short stacking energy: -154.624 Base-Backbone interact. energy: 0.080 local terms energy: -148.045561 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -548.050763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.050763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.299147 (E_RNA) where: Base-Base interactions energy: -408.207 where: short stacking energy: -157.693 Base-Backbone interact. energy: -0.239 local terms energy: -139.852995 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -543.063420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.063420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.376454 (E_RNA) where: Base-Base interactions energy: -400.130 where: short stacking energy: -149.022 Base-Backbone interact. energy: -0.172 local terms energy: -143.074466 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -45.776 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: 429 Temperature: 1.300000 Total energy: -540.317114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.317114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.759937 (E_RNA) where: Base-Base interactions energy: -402.124 where: short stacking energy: -153.090 Base-Backbone interact. energy: -0.577 local terms energy: -138.058286 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -46.705 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: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -474.080768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.080768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.124353 (E_RNA) where: Base-Base interactions energy: -345.158 where: short stacking energy: -130.217 Base-Backbone interact. energy: 3.449 local terms energy: -136.415197 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -38.355 Dist. restrs. and SS energy: 4.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -601.184601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.184601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.323390 (E_RNA) where: Base-Base interactions energy: -434.681 where: short stacking energy: -167.789 Base-Backbone interact. energy: -0.001 local terms energy: -166.641972 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -587.169582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.169582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.450098 (E_RNA) where: Base-Base interactions energy: -430.974 where: short stacking energy: -163.222 Base-Backbone interact. energy: -0.002 local terms energy: -156.474501 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -50.161 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: 430 Temperature: 1.000000 Total energy: -588.321346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.321346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.728535 (E_RNA) where: Base-Base interactions energy: -422.421 where: short stacking energy: -160.431 Base-Backbone interact. energy: -0.239 local terms energy: -168.060893 where: bonds (distance) C4'-P energy: -33.021 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.991 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -567.022902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.022902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.339339 (E_RNA) where: Base-Base interactions energy: -418.209 where: short stacking energy: -156.527 Base-Backbone interact. energy: -0.001 local terms energy: -149.129377 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -567.647702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.647702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.707283 (E_RNA) where: Base-Base interactions energy: -414.673 where: short stacking energy: -154.143 Base-Backbone interact. energy: 0.502 local terms energy: -156.096293 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.560 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -565.308994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.308994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.557179 (E_RNA) where: Base-Base interactions energy: -410.072 where: short stacking energy: -155.471 Base-Backbone interact. energy: -0.003 local terms energy: -155.482271 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -546.877817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.877817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.245546 (E_RNA) where: Base-Base interactions energy: -400.914 where: short stacking energy: -147.791 Base-Backbone interact. energy: -0.002 local terms energy: -146.328766 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -47.934 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: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -540.753941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.753941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.251841 (E_RNA) where: Base-Base interactions energy: -407.117 where: short stacking energy: -147.911 Base-Backbone interact. energy: -0.002 local terms energy: -134.133195 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -492.153681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.153681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.274292 (E_RNA) where: Base-Base interactions energy: -353.048 where: short stacking energy: -137.451 Base-Backbone interact. energy: -0.277 local terms energy: -141.949345 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -35.379 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -528.568905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.568905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.017184 (E_RNA) where: Base-Base interactions energy: -385.929 where: short stacking energy: -142.006 Base-Backbone interact. energy: -0.001 local terms energy: -143.087653 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -46.022 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -594.272714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.272714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.790308 (E_RNA) where: Base-Base interactions energy: -428.430 where: short stacking energy: -163.363 Base-Backbone interact. energy: -0.000 local terms energy: -166.359409 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -52.075 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -589.702694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.702694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.942814 (E_RNA) where: Base-Base interactions energy: -425.683 where: short stacking energy: -160.704 Base-Backbone interact. energy: -0.001 local terms energy: -164.562930 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -587.517799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.517799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.977518 (E_RNA) where: Base-Base interactions energy: -434.221 where: short stacking energy: -163.573 Base-Backbone interact. energy: -0.002 local terms energy: -153.754454 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -573.510419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.510419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.775734 (E_RNA) where: Base-Base interactions energy: -424.887 where: short stacking energy: -161.413 Base-Backbone interact. energy: -0.003 local terms energy: -149.081610 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -543.670425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.670425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.151156 (E_RNA) where: Base-Base interactions energy: -402.625 where: short stacking energy: -147.856 Base-Backbone interact. energy: -0.002 local terms energy: -141.524212 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -44.264 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -567.651956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.651956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.956143 (E_RNA) where: Base-Base interactions energy: -416.800 where: short stacking energy: -160.104 Base-Backbone interact. energy: -0.157 local terms energy: -150.998669 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -563.839291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.839291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.212477 (E_RNA) where: Base-Base interactions energy: -405.836 where: short stacking energy: -148.287 Base-Backbone interact. energy: -0.001 local terms energy: -158.375664 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -532.016171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.016171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.275616 (E_RNA) where: Base-Base interactions energy: -396.807 where: short stacking energy: -148.459 Base-Backbone interact. energy: -0.588 local terms energy: -134.879969 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -44.617 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: 9, replica: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -485.300137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.300137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.658223 (E_RNA) where: Base-Base interactions energy: -346.670 where: short stacking energy: -128.321 Base-Backbone interact. energy: -0.388 local terms energy: -140.600198 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -502.812779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.812779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.689247 (E_RNA) where: Base-Base interactions energy: -377.118 where: short stacking energy: -144.418 Base-Backbone interact. energy: 0.881 local terms energy: -127.452496 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -44.604 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -592.428015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.428015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.452473 (E_RNA) where: Base-Base interactions energy: -429.574 where: short stacking energy: -163.106 Base-Backbone interact. energy: -0.004 local terms energy: -162.874386 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -591.289719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.289719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.388255 (E_RNA) where: Base-Base interactions energy: -428.264 where: short stacking energy: -165.682 Base-Backbone interact. energy: -0.007 local terms energy: -163.117607 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -52.167 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -592.284228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.284228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.538061 (E_RNA) where: Base-Base interactions energy: -426.963 where: short stacking energy: -163.223 Base-Backbone interact. energy: -0.217 local terms energy: -165.357957 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -50.434 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: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -578.578739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.578739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.814497 (E_RNA) where: Base-Base interactions energy: -423.556 where: short stacking energy: -157.479 Base-Backbone interact. energy: -0.003 local terms energy: -155.254774 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -568.205874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.205874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.561670 (E_RNA) where: Base-Base interactions energy: -414.658 where: short stacking energy: -157.700 Base-Backbone interact. energy: -0.008 local terms energy: -153.895891 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -49.627 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: 6, replica: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -552.261492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.261492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.147322 (E_RNA) where: Base-Base interactions energy: -411.357 where: short stacking energy: -158.294 Base-Backbone interact. energy: -0.002 local terms energy: -141.787638 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -559.961871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.961871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.267121 (E_RNA) where: Base-Base interactions energy: -395.892 where: short stacking energy: -145.695 Base-Backbone interact. energy: -0.159 local terms energy: -164.215556 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -47.779 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: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -541.313939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.313939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.580409 (E_RNA) where: Base-Base interactions energy: -406.153 where: short stacking energy: -154.772 Base-Backbone interact. energy: -0.001 local terms energy: -136.018970 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -535.201892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.201892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.610727 (E_RNA) where: Base-Base interactions energy: -395.111 where: short stacking energy: -147.880 Base-Backbone interact. energy: -0.005 local terms energy: -140.540922 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -464.129172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.129172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.643674 (E_RNA) where: Base-Base interactions energy: -339.248 where: short stacking energy: -129.207 Base-Backbone interact. energy: -0.060 local terms energy: -128.335746 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -39.664 Dist. restrs. and SS energy: 3.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -591.086483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.086483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.454332 (E_RNA) where: Base-Base interactions energy: -431.913 where: short stacking energy: -166.749 Base-Backbone interact. energy: -0.001 local terms energy: -159.540938 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -47.246 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -603.926842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.926842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.091780 (E_RNA) where: Base-Base interactions energy: -429.396 where: short stacking energy: -162.519 Base-Backbone interact. energy: -0.042 local terms energy: -174.654199 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -52.128 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -591.123773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.123773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.230401 (E_RNA) where: Base-Base interactions energy: -420.467 where: short stacking energy: -157.546 Base-Backbone interact. energy: -0.006 local terms energy: -170.757852 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -51.636 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: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -579.632542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.632542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.916897 (E_RNA) where: Base-Base interactions energy: -426.303 where: short stacking energy: -163.678 Base-Backbone interact. energy: -0.001 local terms energy: -153.613480 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -50.976 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: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -565.664336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.664336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.037338 (E_RNA) where: Base-Base interactions energy: -416.393 where: short stacking energy: -161.205 Base-Backbone interact. energy: -0.214 local terms energy: -149.505574 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -569.314369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.314369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.032018 (E_RNA) where: Base-Base interactions energy: -410.925 where: short stacking energy: -157.317 Base-Backbone interact. energy: -0.002 local terms energy: -159.410546 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -538.615360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.615360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.023203 (E_RNA) where: Base-Base interactions energy: -394.015 where: short stacking energy: -143.847 Base-Backbone interact. energy: -0.001 local terms energy: -145.316494 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -43.547 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -539.489584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.489584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.711751 (E_RNA) where: Base-Base interactions energy: -410.060 where: short stacking energy: -155.934 Base-Backbone interact. energy: -0.001 local terms energy: -130.436370 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -44.663 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -540.035600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.035600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.799988 (E_RNA) where: Base-Base interactions energy: -392.114 where: short stacking energy: -146.497 Base-Backbone interact. energy: -0.003 local terms energy: -149.326538 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -463.638186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.638186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.755093 (E_RNA) where: Base-Base interactions energy: -352.224 where: short stacking energy: -129.123 Base-Backbone interact. energy: -0.334 local terms energy: -114.197353 where: bonds (distance) C4'-P energy: -11.887 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -36.915 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -600.399705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.399705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.605375 (E_RNA) where: Base-Base interactions energy: -435.302 where: short stacking energy: -163.909 Base-Backbone interact. energy: -0.008 local terms energy: -165.295135 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -50.556 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -591.987606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.987606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.168091 (E_RNA) where: Base-Base interactions energy: -429.584 where: short stacking energy: -163.228 Base-Backbone interact. energy: -0.000 local terms energy: -162.583476 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -587.216925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.216925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.367365 (E_RNA) where: Base-Base interactions energy: -428.881 where: short stacking energy: -164.413 Base-Backbone interact. energy: -0.001 local terms energy: -158.485442 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -588.252339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.252339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.408353 (E_RNA) where: Base-Base interactions energy: -429.838 where: short stacking energy: -164.004 Base-Backbone interact. energy: -0.001 local terms energy: -158.569081 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -28.100 tors. eta vs tors. theta energy: -49.691 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: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -569.499733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.499733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.030971 (E_RNA) where: Base-Base interactions energy: -417.840 where: short stacking energy: -158.548 Base-Backbone interact. energy: 0.894 local terms energy: -153.084883 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -569.659963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.659963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.212451 (E_RNA) where: Base-Base interactions energy: -423.801 where: short stacking energy: -160.763 Base-Backbone interact. energy: -0.002 local terms energy: -147.212896 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -554.901620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.901620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.968378 (E_RNA) where: Base-Base interactions energy: -413.021 where: short stacking energy: -154.606 Base-Backbone interact. energy: -0.003 local terms energy: -141.944201 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -45.777 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -530.551665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.551665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.938672 (E_RNA) where: Base-Base interactions energy: -407.544 where: short stacking energy: -152.896 Base-Backbone interact. energy: -0.213 local terms energy: -123.585632 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -44.319 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -468.578067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.578067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.226744 (E_RNA) where: Base-Base interactions energy: -351.368 where: short stacking energy: -130.500 Base-Backbone interact. energy: 0.095 local terms energy: -119.954496 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -34.299 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -541.902135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.902135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.237037 (E_RNA) where: Base-Base interactions energy: -403.039 where: short stacking energy: -151.039 Base-Backbone interact. energy: -0.205 local terms energy: -139.252467 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) out arg RESULTS//1/H25-5c1dfc3c_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -598.625311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.625311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.829202 (E_RNA) where: Base-Base interactions energy: -436.077 where: short stacking energy: -166.050 Base-Backbone interact. energy: -0.006 local terms energy: -162.745472 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -587.622848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.622848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.738683 (E_RNA) where: Base-Base interactions energy: -423.900 where: short stacking energy: -166.247 Base-Backbone interact. energy: -0.002 local terms energy: -163.837313 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -574.199175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.199175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.571004 (E_RNA) where: Base-Base interactions energy: -419.291 where: short stacking energy: -159.830 Base-Backbone interact. energy: -0.001 local terms energy: -155.278719 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -47.395 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: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -579.819406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.819406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.980612 (E_RNA) where: Base-Base interactions energy: -426.013 where: short stacking energy: -160.761 Base-Backbone interact. energy: -0.002 local terms energy: -153.966043 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -574.332638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.332638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.625388 (E_RNA) where: Base-Base interactions energy: -413.640 where: short stacking energy: -161.636 Base-Backbone interact. energy: -0.009 local terms energy: -160.977311 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -566.382036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.382036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.618205 (E_RNA) where: Base-Base interactions energy: -419.612 where: short stacking energy: -160.031 Base-Backbone interact. energy: -0.010 local terms energy: -146.996916 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -547.616080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.616080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.855005 (E_RNA) where: Base-Base interactions energy: -405.511 where: short stacking energy: -154.066 Base-Backbone interact. energy: -0.001 local terms energy: -144.271676 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.929 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -548.080811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.080811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.401644 (E_RNA) where: Base-Base interactions energy: -395.351 where: short stacking energy: -149.887 Base-Backbone interact. energy: -0.001 local terms energy: -153.050136 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -45.891 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -478.055985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.055985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.354004 (E_RNA) where: Base-Base interactions energy: -357.388 where: short stacking energy: -136.431 Base-Backbone interact. energy: 3.112 local terms energy: -126.078401 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -36.001 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -532.401114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.401114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.614174 (E_RNA) where: Base-Base interactions energy: -395.162 where: short stacking energy: -146.513 Base-Backbone interact. energy: -0.022 local terms energy: -137.530201 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -46.207 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA)